N-(1H-1,3-benzodiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 217288
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O4/c1-13-15-10-14-8-9-24(2,3)31-19(14)12-20(15)30-22(29)16(13)11-21(28)27-23-25-17-6-4-5-7-18(17)26-23/h4-7,10,12H,8-9,11H2,1-3H3,(H2,25,26,27,28)
• InChIKey: VAIZJYHHIVPEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273198
• PubChem CID: 8016664

CALCULATED PROPERTIES

• Acid pKa: 9.60549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0308733
• LogD (pH = 7.4): 4.0288644
• Log P: 4.031379
• Molar Refractivity: 116.546 cm^3
• Polarizability: 45.409534 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds