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

• ChemBase编号: 664101
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(n(ccn1)C)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1ccccc1C
• InChI: InChI=1S/C16H21N3/c1-4-10-19(13-16-17-9-11-18(16)3)12-15-8-6-5-7-14(15)2/h4-9,11H,1,10,12-13H2,2-3H3
• InChIKey: ZSJVDKKULKRPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9353836
• LogD (pH = 7.4): 2.9823196
• Log P: 3.0621593
• 摩尔折射率: 80.5957 cm^3
• 极化性: 30.79194 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.81
• LOG S: -2.46
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6