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

• ChemBase ID: 645240
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]cnc2c1cc(cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H10N2O3/c18-15-11-5-9(1-3-12(11)16-7-17-15)10-2-4-13-14(6-10)20-8-19-13/h1-7H,8H2,(H,16,17,18)
• InChIKey: TUSLADQZVAPPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
• Synonyms: 6-(1,3-benzodioxol-5-yl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9921855
• LogD (pH = 7.4): 1.9946532
• Log P: 1.9952006
• Molar Refractivity: 73.8025 cm^3
• Polarizability: 28.381784 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.64
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 1