1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 693660
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-10-5-11(14(15,16)17)6-13(21)20(10)8-12-7-18-9-19(12)3-4-22-2/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: YVEBYRHZTZJKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methyl-4-(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): 0.28239068
• LogD (pH = 7.4): 0.72205997
• Log P: 0.7531038
• 摩尔折射率: 77.3607 cm^3
• 极化性: 27.405567 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: 0.89
• LOG S: -2.26
• 极化表面积: 49.05 Å^2
• 可自由旋转的化学键: 6