(1H-imidazol-2-ylmethyl)[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 479133
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c([nH]cc1)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ncc[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C15H19N3O/c1-3-10-18(12-15-16-8-9-17-15)11-13-6-4-5-7-14(13)19-2/h3-9H,1,10-12H2,2H3,(H,16,17)
• InChIKey: VVGBYICMPUNRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(2-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-(2-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 极化性: 29.753742 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.617919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3788145
• LogD (pH = 7.4): 2.1331167
• Log P: 2.1673906
• 摩尔折射率: 77.121 cm^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.0