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

• ChemBase编号: 773922
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(cc(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNCc1cc2ccc(cc2n(c1=O)CC(C)C)F
• InChI: InChI=1S/C23H27FN2O3/c1-15(2)14-26-21-10-19(24)7-5-16(21)9-18(23(26)27)13-25-12-17-6-8-20(28-3)11-22(17)29-4/h5-11,15,25H,12-14H2,1-4H3
• InChIKey: QQRBTYYMQRTDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(2,4-dimethoxyphenyl)methyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)quinolin-2-one
• 别名: 3-{[(2,4-dimethoxybenzyl)amino]methyl}-7-fluoro-1-isobutyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4798968
• LogD (pH = 7.4): 3.1821587
• Log P: 3.697822
• 摩尔折射率: 112.4586 cm^3
• 极化性: 43.003757 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.05
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5