ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 773417
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(c[nH]c1)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1c[nH]cn1)CC
• InChI: InChI=1S/C16H21N3O/c1-3-9-20-16-8-6-5-7-14(16)11-19(4-2)12-15-10-17-13-18-15/h3,5-8,10,13H,1,4,9,11-12H2,2H3,(H,17,18)
• InChIKey: CGVQVEWIXSRCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-(1H-imidazol-4-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2465641
• LogD (pH = 7.4): 2.406066
• Log P: 2.532504
• 摩尔折射率: 82.0204 cm^3
• 极化性: 31.597603 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.56
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8