(1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase编号: 550295
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1c(c[nH]c1)CN(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H23N3/c1-13(2)9-19(11-16-8-17-12-18-16)10-15-7-5-4-6-14(15)3/h4-8,12-13H,9-11H2,1-3H3,(H,17,18)
• InChIKey: GEUGBEISJVDSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)[(2-methylphenyl)methyl](2-methylpropyl)amine
• 别名: (1H-imidazol-4-ylmethyl)isobutyl(2-methylbenzyl)amine

理论计算性质

JChem

• Acid pKa: 12.908495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8029015
• LogD (pH = 7.4): 2.4371815
• Log P: 3.359842
• 摩尔折射率: 80.4313 cm^3
• 极化性: 31.109505 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.04
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6