[(1-methyl-1H-imidazol-2-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 643522
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: c1(n(ccn1)C)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)CC#Cc1ccccc1
• InChI: InChI=1S/C17H19N3/c1-3-12-20(15-17-18-11-14-19(17)2)13-7-10-16-8-5-4-6-9-16/h3-6,8-9,11,14H,1,12-13,15H2,2H3
• InChIKey: HZGWGIQZKKKVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl](3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)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): 2.3507128
• LogD (pH = 7.4): 2.998857
• Log P: 3.022582
• 摩尔折射率: 81.1864 cm^3
• 极化性: 31.6051 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.1
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7