N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 382901
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: c1(nc(sc1)C)C(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H18ClN3O2S/c1-11-19-15(10-24-11)17(23)20-14-8-16(22)21(9-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: RNWYEHQJUFOKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.738744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0760937
• LogD (pH = 7.4): 2.0760965
• Log P: 2.0760968
• 摩尔折射率: 93.5834 cm^3
• 极化性: 35.771664 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: 3.87
• LOG S: -4.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5