({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 594653
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(cnc1)CNCc1cc(OCC(=C)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H27N3O/c1-15(2)12-22-14-21-11-18(22)10-20-9-17-6-5-7-19(8-17)23-13-16(3)4/h5-8,11,14-15,20H,3,9-10,12-13H2,1-2,4H3
• InChIKey: RIUJVDPUUIZPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• 别名: 1-(1-isobutyl-1H-imidazol-5-yl)-N-{3-[(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): 0.9379957
• LogD (pH = 7.4): 2.622434
• Log P: 3.3425179
• 摩尔折射率: 95.2997 cm^3
• 极化性: 37.05005 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.09
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9