1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 540606
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: c1(c(=O)n(Cc2n(cnc2)CCOC)ccc1)C(F)(F)F
• Canonical SMILES: COCCn1cncc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2/c1-21-6-5-19-9-17-7-10(19)8-18-4-2-3-11(12(18)20)13(14,15)16/h2-4,7,9H,5-6,8H2,1H3
• InChIKey: KOPQSQUOBNBLGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23248957
• LogD (pH = 7.4): 0.67217094
• Log P: 0.7032203
• 摩尔折射率: 71.6167 cm^3
• 极化性: 25.601831 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.86
• 极化表面积: 49.05 Å^2
• 可自由旋转的化学键: 6