3-(2,5-dimethoxyphenyl)-N-[4-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 493941
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1CC(c2c(ccc(c2)OC)OC)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Nc1ccc(cc1)SC)OC
• InChI: InChI=1S/C20H24N2O3S/c1-24-16-6-9-19(25-2)18(12-16)14-10-11-22(13-14)20(23)21-15-4-7-17(26-3)8-5-15/h4-9,12,14H,10-11,13H2,1-3H3,(H,21,23)
• InChIKey: SVHIXHJTDIHINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-N-[4-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-N-[4-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(2,5-dimethoxyphenyl)-N-[4-(methylthio)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.465102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5422115
• LogD (pH = 7.4): 3.5422113
• Log P: 3.5422118
• 摩尔折射率: 107.184 cm^3
• 极化性: 40.647884 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.66
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5