3-({[7-methyl-2-oxo-1-(2-phenylethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 328887
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC1CS(=O)(=O)CC1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H26N2O3S/c1-17-7-8-19-14-20(15-24-21-10-12-29(27,28)16-21)23(26)25(22(19)13-17)11-9-18-5-3-2-4-6-18/h2-8,13-14,21,24H,9-12,15-16H2,1H3
• InChIKey: JAXSSBHQOZPMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-methyl-2-oxo-1-(2-phenylethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[7-methyl-2-oxo-1-(2-phenylethyl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-methyl-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24043098
• LogD (pH = 7.4): 1.8619616
• Log P: 2.2083256
• 摩尔折射率: 115.9188 cm^3
• 极化性: 45.369297 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.06
• LOG S: -3.85
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6