N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 218739
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N3O4/c1-13(2)12-30-19-9-14(3)10-20-22(19)15(4)16(23(29)31-20)11-21(28)27-24-25-17-7-5-6-8-18(17)26-24/h5-10H,1,11-12H2,2-4H3,(H2,25,26,27,28)
• InChIKey: DKZXHAHRMPIBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274649
• PubChem CID: 16408690

CALCULATED PROPERTIES

• Acid pKa: 9.59748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3372965
• LogD (pH = 7.4): 4.335238
• Log P: 4.337803
• Molar Refractivity: 118.0643 cm^3
• Polarizability: 45.9007 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds