N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-methylphenyl)benzamide

• ChemBase编号: 615580
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ccccc1C)Cc1ncc[nH]1
• InChI: InChI=1S/C19H19N3O/c1-14-6-3-4-9-17(14)15-7-5-8-16(12-15)19(23)22(2)13-18-20-10-11-21-18/h3-12H,13H2,1-2H3,(H,20,21)
• InChIKey: ZTQPWCXGFGTKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-methylphenyl)benzamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-methylphenyl)benzamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N,2'-dimethylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6071005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4808044
• LogD (pH = 7.4): 3.0863466
• Log P: 3.1110544
• 摩尔折射率: 92.0016 cm^3
• 极化性: 35.999172 Å^3
• 极化表面积: 48.99 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: 2.21
• LOG S: -3.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4