N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 356159
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1nc([nH]c1C)c1ccccc1)C)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-13-18(23-19(22-13)14-7-5-4-6-8-14)20(25)24(2)12-15-11-16(21)9-10-17(15)26-3/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: VMYXQOXZJXTYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.570614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9276068
• LogD (pH = 7.4): 3.933461
• Log P: 3.9337966
• 摩尔折射率: 113.6445 cm^3
• 极化性: 39.659348 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.87
• LOG S: -5.2
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5