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

• ChemBase编号: 343669
• 分子式: C15H16F3N3O2S
• 平均质量: 359.3666496
• 单一同位素质量: 359.09153243
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2S/c1-10-12(24-9-19-10)5-6-20(2)14(23)8-21-7-11(15(16,17)18)3-4-13(21)22/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: KFFHFJYOCURJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.324757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90212804
• LogD (pH = 7.4): 0.9024517
• Log P: 0.90245587
• 摩尔折射率: 84.9187 cm^3
• 极化性: 30.800495 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6