2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol

• ChemBase编号: 818954
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1[nH]c(nc1C)CC)Cc1ccccc1C)CO
• InChI: InChI=1S/C19H29N3O/c1-5-17(13-23)22(11-16-10-8-7-9-14(16)3)12-18-15(4)20-19(6-2)21-18/h7-10,17,23H,5-6,11-13H2,1-4H3,(H,20,21)
• InChIKey: TWZPUETXPRCXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• 别名: 2-[[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](2-methylbenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.374983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.080869555
• LogD (pH = 7.4): 2.1684043
• Log P: 3.1580343
• 摩尔折射率: 95.981 cm^3
• 极化性: 37.07672 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.32
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8