1-(2-chloroprop-2-en-1-yl)-3-({[(4-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 357527
• 分子式: C22H22ClFN2O3
• 平均质量: 416.8730832
• 单一同位素质量: 416.13029847
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1ccc(F)cc1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3ccc(cc3)F)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H22ClFN2O3/c1-14(23)13-26-19-10-21(29-3)20(28-2)9-16(19)8-17(22(26)27)12-25-11-15-4-6-18(24)7-5-15/h4-10,25H,1,11-13H2,2-3H3
• InChIKey: KPXSOIWZDAMHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-({[(4-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-({[(4-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(4-fluorobenzyl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82756406
• LogD (pH = 7.4): 2.5562053
• Log P: 3.4215317
• 摩尔折射率: 112.5933 cm^3
• 极化性: 42.77308 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: 3.14
• LOG S: -4.1
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6