C226-3781 Screening compound: 3-(azepane-1-carbonyl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole

C226-3781 Screening compound: 3-(azepane-1-carbonyl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole
C226-3781 Screening compound: 3-(azepane-1-carbonyl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-3781
3-(azepane-1-carbonyl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole

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

C226-3781

Molecular Formula

C18H28N2O2 (C18 H28 N2 O2)

Compound Name

3-(azepane-1-carbonyl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole

IUPAC name

3-(azepane-1-carbonyl)-5-tert-butyl-4567-tetrahydro-12-benzoxazole

SMILES

CC(C)(C)C(CC1)Cc2c1onc2C(N1CCCCCC1)=O

InChI

InChI=1S/C18H28N2O2/c1-18(2,3)13-8-9-15-14(12-13)16(19-22-15)17(21)20-10-6-4-5-7-11-20/h13H,4-12H2,1-3H3/t13-/m1/s1

InChI Key

SBTIIWFLJDYYNS-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD04136658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.157

Distribution Coefficient, logD

4.157

Water Solubility, LogSw

-3.96

Polar Surface Area

39.618

Acid Dissociation Constant (pKa)

20.31

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

77.80

C226-3781 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C226-3781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-3781?
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What is the minimum amount of C226-3781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-3781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-3781
  • 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 C226-3781 available by request