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

• ChemBase编号: 851143
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(=O)c(C(F)(F)F)ccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-9(14-10(2)25-11(3)20-14)21(4)13(23)8-22-7-5-6-12(15(22)24)16(17,18)19/h5-7,9H,8H2,1-4H3
• InChIKey: CWVYRVZANIEIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.9213359
• 摩尔折射率: 89.2215 cm^3
• 极化性: 32.533707 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.23474
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9180511
• LogD (pH = 7.4): 1.9212945

Provided by Chembridge

• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0