3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 497989
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N2O4/c1-21-14-4-2-3-12-16(14)18-9-19(17(12)20)8-11-5-6-13-15(7-11)23-10-22-13/h2-7,9H,8,10H2,1H3
• InChIKey: AFRUVNFGWZYGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxyquinazolin-4-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-8-methoxyquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1384397
• LogD (pH = 7.4): 2.138453
• Log P: 2.1384532
• Molar Refractivity: 84.6388 cm^3
• Polarizability: 31.425451 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -3.25
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3