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

• ChemBase编号: 314676
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1(c(ncc1)C)c1c(CNCc2c(OCC(=C)C)cccc2)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H25N3O/c1-17(2)16-26-22-11-7-5-9-20(22)15-23-14-19-8-4-6-10-21(19)25-13-12-24-18(25)3/h4-13,23H,1,14-16H2,2-3H3
• InChIKey: MGZMEXKNMBLJRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15611638
• LogD (pH = 7.4): 2.6060338
• Log P: 3.9592369
• 摩尔折射率: 116.2156 cm^3
• 极化性: 41.847206 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 3.77
• LOG S: -3.94
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8