1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 856060
• 分子式: C13H13F3N2OS
• 平均质量: 302.3153296
• 单一同位素质量: 302.07006871
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2OS/c1-3-11-17-10(7-20-11)6-18-8(2)4-9(5-12(18)19)13(14,15)16/h4-5,7H,3,6H2,1-2H3
• InChIKey: OZACZCKMGLEAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methyl-4-(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): 2.331312
• LogD (pH = 7.4): 2.338643
• Log P: 2.3387375
• 摩尔折射率: 72.342 cm^3
• 极化性: 25.839552 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: 2.93
• LOG S: -3.91
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4