K788-4994 Screening compound: 2-{2-[(E)-1-(3-fluorophenyl)methylidene]-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl}-N-(tetrahydro-2-furanylmethyl)acetamide

K788-4994 Screening compound: 2-{2-[(E)-1-(3-fluorophenyl)methylidene]-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl}-N-(tetrahydro-2-furanylmethyl)acetamide
K788-4994 Screening compound: 2-{2-[(E)-1-(3-fluorophenyl)methylidene]-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl}-N-(tetrahydro-2-furanylmethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-4994
2-{2-[(E)-1-(3-fluorophenyl)methylidene]-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl}-N-(tetrahydro-2-furanylmethyl)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

K788-4994

Molecular Formula

C22H21FN2O4 (C22 H21 FN2 O4)

Compound Name

2-{2-[(E)-1-(3-fluorophenyl)methylidene]-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl}-N-(tetrahydro-2-furanylmethyl)acetamide

IUPAC name

2-[(2E)-2-[(3-fluorophenyl)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(F)c2)C1=O)NCC1OCCC1

InChI

InChI=1S/C22H21FN2O4/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

OQBLCJXRXVHQEN-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD15105373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.42

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

2.476

Distribution Coefficient, logD

2.476

Water Solubility, LogSw

-2.94

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

27.27

K788-4994 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

Human Ion Channels Annotated Library (353 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-4994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-4994?
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What is the minimum amount of K788-4994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-4994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-4994
  • 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 K788-4994 available by request