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

• ChemBase编号: 542925
• 分子式: C24H20FN3O3
• 平均质量: 417.4323032
• 单一同位素质量: 417.14886974
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1cc2c(OCO2)cc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1cccnc1)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20FN3O3/c25-20-5-4-18-9-19(13-27-11-16-3-6-22-23(8-16)31-15-30-22)24(29)28(21(18)10-20)14-17-2-1-7-26-12-17/h1-10,12,27H,11,13-15H2
• InChIKey: OSRQLMACAHJOCZ-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-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(pyridin-3-ylmethyl)quinolin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-fluoro-1-(3-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2833681
• LogD (pH = 7.4): 2.087079
• Log P: 2.8988955
• 摩尔折射率: 114.0106 cm^3
• 极化性: 43.607357 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.43
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6