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

• ChemBase ID: 612098
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12N2O3/c19-16-12-3-1-2-4-13(12)17-9-18(16)8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2
• InChIKey: GZLYEUGKUBFYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2950227
• LogD (pH = 7.4): 2.2961106
• Log P: 2.2961245
• Molar Refractivity: 78.1756 cm^3
• Polarizability: 28.886923 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.83
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2