3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 345881
• 分子式: C26H23FN2O3
• 平均质量: 430.4708232
• 单一同位素质量: 430.16927083
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1cc2c(OCO2)cc1)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23FN2O3/c27-22-8-7-20-13-21(16-28-15-19-6-9-24-25(12-19)32-17-31-24)26(30)29(23(20)14-22)11-10-18-4-2-1-3-5-18/h1-9,12-14,28H,10-11,15-17H2
• InChIKey: IBWRLXCUHTWUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)quinolin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8611704
• LogD (pH = 7.4): 3.5940058
• Log P: 4.405229
• 摩尔折射率: 120.9225 cm^3
• 极化性: 46.339752 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.08
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7