6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 522798
• 分子式: C11H9F3N2OS
• 平均质量: 274.2621696
• 单一同位素质量: 274.03876858
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1ncsc1
• Canonical SMILES: Cc1cc(cc(=O)n1Cc1cscn1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2OS/c1-7-2-8(11(12,13)14)3-10(17)16(7)4-9-5-18-6-15-9/h2-3,5-6H,4H2,1H3
• InChIKey: WPYDEBKNGBUQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-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): 1.5137327
• LogD (pH = 7.4): 1.5151191
• Log P: 1.5151368
• 摩尔折射率: 63.2744 cm^3
• 极化性: 22.313522 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.69
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3