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

• ChemBase编号: 777760
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC(C)C)n(cnc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cncn1C)CC(C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)10-20(17(21)16-9-18-12-19(16)3)11-14-6-5-7-15(8-14)22-4/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: ZCYOYFIFYTWVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9974413
• LogD (pH = 7.4): 2.1058037
• Log P: 2.1075504
• 摩尔折射率: 87.4788 cm^3
• 极化性: 33.05825 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6