1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-4-amine

• ChemBase编号: 376326
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-12-15(17(22)21-10-5-8-14(18)9-11-21)20-16(19-12)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11,18H2,1H3,(H,19,20)
• InChIKey: AKCJLXFSAINKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-4-amine
• IUPAC传统名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)azepan-4-amine
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 10.679298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5337502
• LogD (pH = 7.4): -0.9845717
• Log P: 1.0943741
• 摩尔折射率: 97.7903 cm^3
• 极化性: 33.862144 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.69
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2