3-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 772386
• 分子式: C22H23ClN2O3S
• 平均质量: 430.94762
• 单一同位素质量: 430.11179129
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)cc(cc3)C)OCc2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1Cl)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H23ClN2O3S/c1-15-6-7-21-17(10-15)11-18(12-24-19-8-9-29(26,27)14-19)22(25-21)28-13-16-4-2-3-5-20(16)23/h2-7,10-11,19,24H,8-9,12-14H2,1H3
• InChIKey: HYDPCVBNPRSRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: ({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)(1,1-dioxidotetrahydro-3-thienyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8166229
• LogD (pH = 7.4): 3.4225943
• Log P: 3.7480583
• 摩尔折射率: 115.0136 cm^3
• 极化性: 46.853367 Å^3
• 极化表面积: 68.29 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: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.17
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6