N-(1H-1,3-benzodiazol-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 216813
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)Nc1nc2c([nH]1)cccc2)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H19N3O4/c1-11-8-17-20(21-19(11)12(2)10-29-21)13(3)14(22(28)30-17)9-18(27)26-23-24-15-6-4-5-7-16(15)25-23/h4-8,10H,9H2,1-3H3,(H2,24,25,26,27)
• InChIKey: NVKZFMBYXQPUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164272723
• PubChem CID: 8016364

CALCULATED PROPERTIES

• Acid pKa: 9.595484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.192901
• LogD (pH = 7.4): 4.19083
• Log P: 4.193408
• Molar Refractivity: 112.0387 cm^3
• Polarizability: 44.241684 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds