N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 458713
• 分子式: C13H18ClN3O2S
• 平均质量: 315.81892
• 单一同位素质量: 315.08082551
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)C1)CC)C)Cl
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C13H18ClN3O2S/c1-3-17-7-9(6-11(17)18)13(19)15-5-4-10-16-8(2)12(14)20-10/h9H,3-7H2,1-2H3,(H,15,19)
• InChIKey: AXPAFJBMOPNJBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.391089
• LogD (pH = 7.4): 0.39111567
• Log P: 0.39111605
• 摩尔折射率: 77.1116 cm^3
• 极化性: 30.185837 Å^3
• 极化表面积: 62.3 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: 0.95
• LOG S: -2.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5