methyl 2-(3-{[benzyl(methyl)amino]methyl}-7-chloro-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 404273
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(Cc1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN(Cc2ccccc2)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H21ClN2O3/c1-23(12-15-6-4-3-5-7-15)13-17-10-16-8-9-18(22)11-19(16)24(21(17)26)14-20(25)27-2/h3-11H,12-14H2,1-2H3
• InChIKey: CLGFAVJYRMOROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47969446
• LogD (pH = 7.4): 2.2484064
• Log P: 3.2371294
• 摩尔折射率: 106.5248 cm^3
• 极化性: 40.947384 Å^3
• 极化表面积: 49.85 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: 3.54
• LOG S: -3.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6