N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 539940
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: C(c1c(C(=O)NCc2n(ccn2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCc1nccn1C
• InChI: InChI=1S/C13H12F3N3O/c1-19-7-6-17-11(19)8-18-12(20)9-4-2-3-5-10(9)13(14,15)16/h2-7H,8H2,1H3,(H,18,20)
• InChIKey: XCXMGJXQJCSTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-(trifluoromethyl)benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.079984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2764012
• LogD (pH = 7.4): 1.8103576
• Log P: 1.8282562
• 摩尔折射率: 67.7979 cm^3
• 极化性: 24.360098 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.65
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4