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

• ChemBase编号: 472130
• 分子式: C23H25ClN2O3S
• 平均质量: 444.9742
• 单一同位素质量: 444.12744135
• SMILES: S1(=O)(=O)CC(CC1)CNCc1c(nc2c(c1)cc(cc2)C)OCc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1Cl)CNCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H25ClN2O3S/c1-16-6-7-22-19(10-16)11-20(13-25-12-17-8-9-30(27,28)15-17)23(26-22)29-14-18-4-2-3-5-21(18)24/h2-7,10-11,17,25H,8-9,12-15H2,1H3
• InChIKey: TUPYEQJWAJNDCX-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]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: ({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[(1,1-dioxidotetrahydro-3-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.168029
• LogD (pH = 7.4): 2.878178
• Log P: 3.865607
• 摩尔折射率: 120.4108 cm^3
• 极化性: 48.69551 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.76
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7