K788-0567 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

K788-0567 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide
K788-0567 Screening compound: 2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-0567
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-0567

Molecular Formula

C22H21BrN2O4 (C22 H21 BrN2 O4)

Compound Name

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-[(oxolan-2-yl)methyl]acetamide

SMILES

O=C(CN(c(cccc1)c1O/C1=C/c2cccc(Br)c2)C1=O)NCC1OCCC1

InChI

InChI=1S/C22H21BrN2O4/c23-16-6-3-5-15(11-16)12-20-22(27)25(18-8-1-2-9-19(18)29-20)14-21(26)24-13-17-7-4-10-28-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,24,26)/t17-/m1/s1

InChI Key

SQRVUKFBVAXVJL-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD15102661

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.236

Distribution Coefficient, logD

3.236

Water Solubility, LogSw

-3.59

Polar Surface Area

56.159

Acid Dissociation Constant (pKa)

14.45

Base Dissociation Constant (pKb)

-0.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

K788-0567 in Drug Discovery

Included in Screening Libraries

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Ion Channels Annotated Library (353 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-0567 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-0567?
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What is the minimum amount of K788-0567 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-0567
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-0567
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K788-0567 available by request