N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 745230
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2S/c1-2-10-8-23-12(19-10)5-18-11(21)7-20-6-9(14(15,16)17)3-4-13(20)22/h3-4,6,8H,2,5,7H2,1H3,(H,18,21)
• InChIKey: HBPOKETWFYEZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.494975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.031256
• LogD (pH = 7.4): 1.031349
• Log P: 1.0313815
• 摩尔折射率: 79.3264 cm^3
• 极化性: 28.999187 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5