[(2-methyl-1H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 765057
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: n1c(c[nH]c1C)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]c(n1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C17H19N3/c1-3-11-20(14-17-13-18-15(2)19-17)12-7-10-16-8-5-4-6-9-16/h3-6,8-9,13H,1,11-12,14H2,2H3,(H,18,19)
• InChIKey: VNNCASPQFPFBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC传统名: [(2-methyl-1H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• 别名: N-[(2-methyl-1H-imidazol-4-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 13.442038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6029503
• LogD (pH = 7.4): 2.8167331
• Log P: 2.9302762
• 摩尔折射率: 80.8812 cm^3
• 极化性: 31.60791 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.57
• LOG S: -2.32
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7