2-[(1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl]amino]butan-1-ol

• ChemBase编号: 827039
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N(Cc1c(C)cccc1)(Cc1ncc[nH]1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ncc[nH]1)Cc1ccccc1C)CO
• InChI: InChI=1S/C16H23N3O/c1-3-15(12-20)19(11-16-17-8-9-18-16)10-14-7-5-4-6-13(14)2/h4-9,15,20H,3,10-12H2,1-2H3,(H,17,18)
• InChIKey: KNNZLKKSLSPSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl]amino]butan-1-ol
• IUPAC传统名: 2-[(1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl]amino]butan-1-ol
• 别名: 2-[(1H-imidazol-2-ylmethyl)(2-methylbenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 12.616513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6611611
• LogD (pH = 7.4): 2.084704
• Log P: 2.3562288
• 摩尔折射率: 81.7714 cm^3
• 极化性: 31.700504 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.14
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7