3-({[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 494659
• 分子式: C21H21ClN2O2S
• 平均质量: 400.92164
• 单一同位素质量: 400.1012266
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)ccc(c3)C)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNC1CCS(=O)(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O2S/c1-14-5-6-15-10-17(12-23-19-7-8-27(25,26)13-19)21(24-20(15)9-14)16-3-2-4-18(22)11-16/h2-6,9-11,19,23H,7-8,12-13H2,1H3
• InChIKey: RVLDHCKATAQWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94007385
• LogD (pH = 7.4): 2.6545296
• Log P: 3.6198747
• 摩尔折射率: 108.3885 cm^3
• 极化性: 45.715855 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.4
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4