N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpropanamido)benzamide

• ChemBase编号: 594479
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)17(23)21-15-7-6-12(3)8-14(15)18(24)22(5)10-16-19-9-13(4)20-16/h6-9,11H,10H2,1-5H3,(H,19,20)(H,21,23)
• InChIKey: FYAPEYZKFQGSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpropanamido)benzamide
• 别名: 2-(isobutyrylamino)-N,5-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.705366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0981255
• LogD (pH = 7.4): 2.7072253
• Log P: 2.7264318
• 摩尔折射率: 95.5213 cm^3
• 极化性: 35.34843 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5