N-butyl-4-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 543830
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc(c[nH]1)C)C(=O)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]cc(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C17H23N3O/c1-4-5-10-20(12-15-9-7-6-8-13(15)2)17(21)16-18-11-14(3)19-16/h6-9,11H,4-5,10,12H2,1-3H3,(H,18,19)
• InChIKey: PDIOJPIZTCBJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-butyl-4-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-butyl-4-methyl-N-(2-methylbenzyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.235251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2216852
• LogD (pH = 7.4): 3.2233932
• Log P: 3.223477
• 摩尔折射率: 85.4807 cm^3
• 极化性: 32.31547 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.15
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6