(1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 779485
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: n1c([nH]cc1)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ncc[nH]1)Cc1ccccc1C
• InChI: InChI=1S/C15H19N3/c1-3-10-18(12-15-16-8-9-17-15)11-14-7-5-4-6-13(14)2/h3-9H,1,10-12H2,2H3,(H,16,17)
• InChIKey: UGFKLGKOAPFJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(2-methylphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-(2-methylbenzyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 12.617919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7345784
• LogD (pH = 7.4): 2.7563157
• Log P: 2.8384833
• 摩尔折射率: 75.699 cm^3
• 极化性: 29.02974 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: 2.8
• LOG S: -2.34
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6