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

• ChemBase编号: 400872
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(Cc1ccccc1)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl)Cc1ccccc1
• InChI: InChI=1S/C22H23ClN2O3/c1-3-24(13-16-7-5-4-6-8-16)14-18-11-17-9-10-19(23)12-20(17)25(22(18)27)15-21(26)28-2/h4-12H,3,13-15H2,1-2H3
• InChIKey: GZIHWADTYWBAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxoquinolin-1-yl)acetate
• 别名: methyl [3-{[benzyl(ethyl)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): 0.6268116
• LogD (pH = 7.4): 2.3538237
• Log P: 3.5939374
• 摩尔折射率: 111.2734 cm^3
• 极化性: 42.787376 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.07
• LOG S: -3.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6