(1H-imidazol-2-ylmethyl)[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 601015
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c([nH]cc1)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ncc[nH]1)Cc1cccc(c1)OC
• InChI: InChI=1S/C15H19N3O/c1-3-9-18(12-15-16-7-8-17-15)11-13-5-4-6-14(10-13)19-2/h3-8,10H,1,9,11-12H2,2H3,(H,16,17)
• InChIKey: YGCJGDDCISHIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-(3-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 12.617919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2502508
• LogD (pH = 7.4): 2.1144657
• Log P: 2.1673906
• 摩尔折射率: 77.121 cm^3
• 极化性: 29.753529 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

Provided by Chembridge

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