({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 630777
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(ncnc1)c1c(CNCc2cc(OCC(=C)C)ccc2)cccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H22N4O/c1-16(2)13-25-19-8-5-6-17(10-19)11-21-12-18-7-3-4-9-20(18)24-15-22-14-23-24/h3-10,14-15,21H,1,11-13H2,2H3
• InChIKey: DSCAHZTXOTZYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[2-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43389863
• LogD (pH = 7.4): 1.905081
• Log P: 3.4723065
• 摩尔折射率: 101.3623 cm^3
• 极化性: 39.155388 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.46
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8