N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 447453
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(nc(sc1C)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C18H22ClN3OS/c1-12-17(21-13(2)24-12)18(23)20-11-16(22-9-3-4-10-22)14-5-7-15(19)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,20,23)
• InChIKey: PKZVSWLPFYTHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.140095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9061577
• LogD (pH = 7.4): 3.433803
• Log P: 3.6738577
• 摩尔折射率: 99.0142 cm^3
• 极化性: 37.78984 Å^3
• 极化表面积: 45.23 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: 2.45
• LOG S: -3.95
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5