1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 592171
• 分子式: C23H22ClF3N2O3
• 平均质量: 466.8805896
• 单一同位素质量: 466.12710491
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(C(F)(F)F)cccc1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3C(F)(F)F)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C23H22ClF3N2O3/c1-14(24)13-29-19-10-21(32-3)20(31-2)9-16(19)8-17(22(29)30)12-28-11-15-6-4-5-7-18(15)23(25,26)27/h4-10,28H,1,11-13H2,2-3H3
• InChIKey: DRUQWIDSRKAYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5740409
• LogD (pH = 7.4): 3.3038802
• Log P: 4.156678
• 摩尔折射率: 118.3506 cm^3
• 极化性: 44.15825 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.72
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6