[2-(1H-imidazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 832284
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(c[nH]c1)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O/c1-13(2)11-20-16-5-3-4-14(8-16)9-17-7-6-15-10-18-12-19-15/h3-5,8,10,12,17H,1,6-7,9,11H2,2H3,(H,18,19)
• InChIKey: VGFSGNPNZQBSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [2-(1H-imidazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 2-(1H-imidazol-4-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4811122
• LogD (pH = 7.4): 0.20553249
• Log P: 2.2730222
• 摩尔折射率: 80.9585 cm^3
• 极化性: 31.52157 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 2.3
• LOG S: -2.13
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8