N-butyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1H-imidazole-4-carboxamide

• ChemBase编号: 749861
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(nc([nH]c1)C)C(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c[nH]c(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O2/c1-4-5-9-20(17(21)16-11-18-13(2)19-16)12-14-7-6-8-15(10-14)22-3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,18,19)
• InChIKey: GCCUSJVWVJZUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methoxyphenyl)methyl]-2-methyl-1H-imidazole-4-carboxamide
• 别名: N-butyl-N-(3-methoxybenzyl)-2-methyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.415491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5257146
• LogD (pH = 7.4): 2.551997
• Log P: 2.5523841
• 摩尔折射率: 86.9027 cm^3
• 极化性: 33.063904 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7