N-(1H-1,3-benzodiazol-2-yl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 216671
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H19N3O4/c1-12-11-29-19-10-20-16(9-15(12)19)13(2)14(22(28)30-20)7-8-21(27)26-23-24-17-5-3-4-6-18(17)25-23/h3-6,9-11H,7-8H2,1-2H3,(H2,24,25,26,27)
• InChIKey: HOFDDUYEIDYVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164272581
• PubChem CID: 8016258

CALCULATED PROPERTIES

• Acid pKa: 9.686939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.12405
• LogD (pH = 7.4): 4.122489
• Log P: 4.124555
• Molar Refractivity: 111.5985 cm^3
• Polarizability: 44.31768 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds