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

• ChemBase编号: 722045
• 分子式: C13H13F3N2OS
• 平均质量: 302.3153296
• 单一同位素质量: 302.07006871
• SMILES: c1(c(=O)n(Cc2sc(nc2CC)C)ccc1)C(F)(F)F
• Canonical SMILES: CCc1nc(sc1Cn1cccc(c1=O)C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N2OS/c1-3-10-11(20-8(2)17-10)7-18-6-4-5-9(12(18)19)13(14,15)16/h4-6H,3,7H2,1-2H3
• InChIKey: PNDFTEZKIUYMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4698439
• LogD (pH = 7.4): 2.4711747
• Log P: 2.4711916
• 摩尔折射率: 71.4958 cm^3
• 极化性: 25.765753 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4