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

• ChemBase编号: 551294
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(CC1=O)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H20ClN3O2S/c1-10(2)18-20-11(3)16(25-18)17(24)21-13-8-15(23)22(9-13)14-6-4-12(19)5-7-14/h4-7,10,13H,8-9H2,1-3H3,(H,21,24)
• InChIKey: CWGSOJGMILLEOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8423448
• LogD (pH = 7.4): 2.8424015
• Log P: 2.8424022
• 摩尔折射率: 97.9424 cm^3
• 极化性: 37.51334 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4