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

• ChemBase编号: 708309
• 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)NCC1NC(=O)CC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCC1CCC(=O)N1
• InChI: InChI=1S/C16H14F3N3O2S/c17-16(18,19)10-3-1-9(2-4-10)15-22-12(8-25-15)14(24)20-7-11-5-6-13(23)21-11/h1-4,8,11H,5-7H2,(H,20,24)(H,21,23)
• InChIKey: NICOFCAIFCKYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3034565
• LogD (pH = 7.4): 2.3034565
• Log P: 2.3034568
• 摩尔折射率: 95.9039 cm^3
• 极化性: 32.148514 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5