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

• ChemBase编号: 825917
• 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(CCc1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN(CCc2ccccc2)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H23ClN2O3/c1-24(11-10-16-6-4-3-5-7-16)14-18-12-17-8-9-19(23)13-20(17)25(22(18)27)15-21(26)28-2/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: FVBFUIJMIDGYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-chloro-3-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(7-chloro-3-{[methyl(2-phenylethyl)amino]methyl}-2-oxoquinolin-1-yl)acetate
• 别名: methyl [7-chloro-3-{[methyl(2-phenylethyl)amino]methyl}-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): 0.2939971
• LogD (pH = 7.4): 1.8563818
• Log P: 3.5257907
• 摩尔折射率: 111.2798 cm^3
• 极化性: 42.713577 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: 4.26
• LOG S: -3.97
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7