N-(2-hydroxyethyl)-5-methyl-2-phenyl-N-propyl-1H-imidazole-4-carboxamide

• ChemBase编号: 469489
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1nc([nH]c1C)c1ccccc1)CCO
• InChI: InChI=1S/C16H21N3O2/c1-3-9-19(10-11-20)16(21)14-12(2)17-15(18-14)13-7-5-4-6-8-13/h4-8,20H,3,9-11H2,1-2H3,(H,17,18)
• InChIKey: LGHBYKQIWYBNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-2-phenyl-N-propyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-methyl-2-phenyl-N-propyl-1H-imidazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-5-methyl-2-phenyl-N-propyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.569061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9459896
• LogD (pH = 7.4): 1.951842
• Log P: 1.9521785
• 摩尔折射率: 93.3288 cm^3
• 极化性: 31.836975 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.93
• LOG S: -2.94
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6