{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)amine

• ChemBase编号: 784812
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]cc1)CNCc1cc(c(cc1)OCC)CC=C
• Canonical SMILES: C=CCc1cc(CNCc2ncc[nH]2)ccc1OCC
• InChI: InChI=1S/C16H21N3O/c1-3-5-14-10-13(6-7-15(14)20-4-2)11-17-12-16-18-8-9-19-16/h3,6-10,17H,1,4-5,11-12H2,2H3,(H,18,19)
• InChIKey: WILLHRDGRSUXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)amine
• 别名: (3-allyl-4-ethoxybenzyl)(1H-imidazol-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.623378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8358656
• LogD (pH = 7.4): 2.2502186
• Log P: 2.5084717
• 摩尔折射率: 81.6995 cm^3
• 极化性: 31.595219 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: 2.02
• LOG S: -1.9
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8