D068-0028 Screening compound: N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide

D068-0028 Screening compound: N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide
D068-0028 Screening compound: N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0028
N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide

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

D068-0028

Molecular Formula

C20H21NO3 (C20 H21 NO3)

Compound Name

N-[(3,4-dihydro-1H-2-benzopyran-1-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide

IUPAC name

N-[(34-dihydro-1H-2-benzopyran-1-yl)methyl]-34-dihydro-1H-2-benzopyran-1-carboxamide

SMILES

O=C(C1OCCc2c1cccc2)NCC1OCCc2c1cccc2

InChI

InChI=1S/C20H21NO3/c22-20(19-17-8-4-2-6-15(17)10-12-24-19)21-13-18-16-7-3-1-5-14(16)9-11-23-18/h1-8,18-19H,9-13H2,(H,21,22)

InChI Key

MGRYHXDGBMMJFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09870330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.983

Distribution Coefficient, logD

2.983

Water Solubility, LogSw

-3.11

Polar Surface Area

41.675

Acid Dissociation Constant (pKa)

12.11

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

D068-0028 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Soluble Diversity Library (15920 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D068-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0028?
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What is the minimum amount of D068-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0028
  • 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 D068-0028 available by request