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

• ChemBase编号: 351900
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCN(c2c(cc(cc2)C)C)CC1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN3CCN(CC3)c3ccc(cc3C)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C27H32ClN3O3/c1-18-6-7-23(19(2)12-18)30-10-8-29(9-11-30)17-22-13-21-14-25(33-4)26(34-5)15-24(21)31(27(22)32)16-20(3)28/h6-7,12-15H,3,8-11,16-17H2,1-2,4-5H3
• InChIKey: YUKWGVQEHZHBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5774486
• LogD (pH = 7.4): 4.2650514
• Log P: 4.7024875
• 摩尔折射率: 139.69 cm^3
• 极化性: 52.56284 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.13
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5