3-(2H-1,3-benzodioxol-5-yl)-6-methoxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221107
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(c(n2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N2O4/c1-10-18-14-5-4-12(21-2)8-13(14)17(20)19(10)11-3-6-15-16(7-11)23-9-22-15/h3-8H,9H2,1-2H3
• InChIKey: HINLRMHSSBNGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-methoxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-methoxy-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164277017
• PubChem CID: 42507232

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.120637
• LogD (pH = 7.4): 2.1206372
• Log P: 2.1206372
• Molar Refractivity: 84.2943 cm^3
• Polarizability: 31.597496 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds