methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 528017
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCN(c2c(cc(cc2)C)C)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCN(CC2)c2ccc(cc2C)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H28ClN3O3/c1-17-4-7-22(18(2)12-17)28-10-8-27(9-11-28)15-20-13-19-5-6-21(26)14-23(19)29(25(20)31)16-24(30)32-3/h4-7,12-14H,8-11,15-16H2,1-3H3
• InChIKey: RRUVXDWWLXDLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(7-chloro-3-{[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl}-2-oxoquinolin-1-yl)acetate
• 别名: methyl [7-chloro-3-{[4-(2,4-dimethylphenyl)-1-piperazinyl]methyl}-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0972617
• LogD (pH = 7.4): 3.8023334
• Log P: 4.277739
• 摩尔折射率: 128.5432 cm^3
• 极化性: 48.575027 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.72
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5