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

• ChemBase编号: 717716
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(n(ccn1)C)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1ccccc1OC
• InChI: InChI=1S/C16H21N3O/c1-4-10-19(13-16-17-9-11-18(16)2)12-14-7-5-6-8-15(14)20-3/h4-9,11H,1,10,12-13H2,2-3H3
• InChIKey: WMGMUCQWEMQFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6441858
• LogD (pH = 7.4): 2.3628893
• Log P: 2.3910668
• 摩尔折射率: 82.0177 cm^3
• 极化性: 31.515833 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7