N-(1-methyl-2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 497372
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c1-22-7-6-11(15(22)24)20-13(23)12-8-25-14(21-12)9-2-4-10(5-3-9)16(17,18)19/h2-5,8,11H,6-7H2,1H3,(H,20,23)
• InChIKey: NEDFOTJVIKRQFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2136075
• LogD (pH = 7.4): 2.2136078
• Log P: 2.213608
• 摩尔折射率: 96.2867 cm^3
• 极化性: 32.148552 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: 2.1
• LOG S: -3.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4