3-(1H-imidazol-2-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 677442
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: C(=O)(N(Cc1cc(C(F)(F)F)ccc1)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ncc[nH]1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c1-25(12-13-4-2-7-16(10-13)19(20,21)22)18(26)15-6-3-5-14(11-15)17-23-8-9-24-17/h2-11H,12H2,1H3,(H,23,24)
• InChIKey: NMBUDEQQJFMBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-methyl-N-[3-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.624119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.115548
• LogD (pH = 7.4): 3.7513566
• Log P: 3.77986
• 摩尔折射率: 103.5725 cm^3
• 极化性: 34.49935 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5