N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 749226
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nc([nH]c2C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H23N3O3/c1-14-19(24-20(23-14)16-7-5-4-6-8-16)21(25)22-12-11-15-9-10-17(26-2)18(13-15)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: XMMSQBTVTFFHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.621754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2307365
• LogD (pH = 7.4): 3.234707
• Log P: 3.2370658
• 摩尔折射率: 115.1612 cm^3
• 极化性: 40.323387 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.0
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7