7-[1-(4-aminobutyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylheptan-2-ol

• ChemBase编号: 703032
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: n1c(c(n(c1)CCCCN)CC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: NCCCCn1cnc(c1CC(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-18(10-9-13-22(2,3)26)16-20-21(19-11-5-4-6-12-19)24-17-25(20)15-8-7-14-23/h4-6,11-12,17-18,26H,7-10,13-16,23H2,1-3H3
• InChIKey: WGXUBSWAJHTCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-aminobutyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylheptan-2-ol
• IUPAC传统名: 7-[3-(4-aminobutyl)-5-phenylimidazol-4-yl]-2,6-dimethylheptan-2-ol
• 别名: 7-[1-(4-aminobutyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30445334
• LogD (pH = 7.4): 1.3133489
• Log P: 3.9397168
• 摩尔折射率: 109.7455 cm^3
• 极化性: 44.091198 Å^3
• 极化表面积: 64.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.8
• 极化表面积: 64.07 Å^2
• 可自由旋转的化学键: 11