3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 606663
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CNCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C25H24FN3O3/c1-31-23-9-6-17(11-24(23)32-2)14-27-15-19-12-18-7-8-20(26)13-22(18)29(25(19)30)16-21-5-3-4-10-28-21/h3-13,27H,14-16H2,1-2H3
• InChIKey: SUPDNCZLVQBVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 3-{[(3,4-dimethoxybenzyl)amino]methyl}-7-fluoro-1-(2-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): 0.45737022
• LogD (pH = 7.4): 2.2055955
• Log P: 3.0417914
• 摩尔折射率: 120.6479 cm^3
• 极化性: 46.174656 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.57
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6