N-[(2-methoxyphenyl)methyl]-1-methyl-N-[(3-methylphenyl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 650760
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cc(ccc2)C)n(cnc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cncn1C)Cc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O2/c1-16-7-6-8-17(11-16)13-24(21(25)19-12-22-15-23(19)2)14-18-9-4-5-10-20(18)26-3/h4-12,15H,13-14H2,1-3H3
• InChIKey: LMRXKOCZUJGTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-methyl-N-[(3-methylphenyl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-methyl-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-1-methyl-N-(3-methylbenzyl)-1H-imidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9917495
• LogD (pH = 7.4): 3.0994093
• Log P: 3.1011417
• 摩尔折射率: 103.3884 cm^3
• 极化性: 38.890194 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6