1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 435671
• 分子式: C10H7F3N2OS
• 平均质量: 260.2355896
• 单一同位素质量: 260.02311851
• SMILES: c1(c(=O)n(Cc2scnc2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1cncs1
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)8-2-1-3-15(9(8)16)5-7-4-14-6-17-7/h1-4,6H,5H2
• InChIKey: SDAVVEAVUCWLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(1,3-thiazol-5-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(1,3-thiazol-5-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): 1.5161502
• LogD (pH = 7.4): 1.51622
• Log P: 1.5162208
• 摩尔折射率: 57.8367 cm^3
• 极化性: 20.524197 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: 1.03
• LOG S: -1.98
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3