3-(2H-1,3-benzodioxol-5-ylmethyl)-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 831838
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)F)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)ncn(c2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11FN2O3/c17-11-2-3-12-13(6-11)18-8-19(16(12)20)7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2
• InChIKey: MOGZQYUZIXEPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-fluoroquinazolin-4-one
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-7-fluoroquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4387732
• LogD (pH = 7.4): 2.4388256
• Log P: 2.4388263
• Molar Refractivity: 78.392 cm^3
• Polarizability: 28.607685 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: 2.03
• LOG S: -3.11
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2