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

• ChemBase编号: 318036
• 分子式: C10H7F3N2OS
• 平均质量: 260.2355896
• 单一同位素质量: 260.02311851
• SMILES: c1(c(=O)n(Cc2nccs2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)7-2-1-4-15(9(7)16)6-8-14-3-5-17-8/h1-5H,6H2
• InChIKey: RJAFJMNYHULSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(1,3-thiazol-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(1,3-thiazol-2-ylmethyl)-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): 1.4550523
• LogD (pH = 7.4): 1.456924
• Log P: 1.4569479
• 摩尔折射率: 57.3796 cm^3
• 极化性: 20.52493 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: 2.1
• LOG S: -2.89
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3