1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 635056
• 分子式: C17H18ClN3O3S
• 平均质量: 379.86112
• 单一同位素质量: 379.07574013
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccs1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCc1nccs1
• InChI: InChI=1S/C17H18ClN3O3S/c1-24-14-3-2-12(9-13(14)18)21-10-11(8-16(21)22)17(23)20-5-4-15-19-6-7-25-15/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,20,23)
• InChIKey: CZVCJTOGNCLEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.117033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2368449
• LogD (pH = 7.4): 1.2372242
• Log P: 1.2372291
• 摩尔折射率: 94.8524 cm^3
• 极化性: 36.773617 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6