(1H-imidazol-2-ylmethyl)(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 538541
• 分子式: C16H17N3
• 平均质量: 251.32628
• 单一同位素质量: 251.14224756
• SMILES: n1c([nH]cc1)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ncc[nH]1)CC#Cc1ccccc1
• InChI: InChI=1S/C16H17N3/c1-2-12-19(14-16-17-10-11-18-16)13-6-9-15-7-4-3-5-8-15/h2-5,7-8,10-11H,1,12-14H2,(H,17,18)
• InChIKey: NBARYWAOPJTSGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0678306
• LogD (pH = 7.4): 2.7683847
• Log P: 2.7989058
• 摩尔折射率: 76.2897 cm^3
• 极化性: 29.842873 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: 2.3
• LOG S: -1.99
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7