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

• ChemBase编号: 482385
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(ncnc1)C(CNCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCC(n1cncn1)C
• InChI: InChI=1S/C16H22N4O/c1-13(2)10-21-16-6-4-5-15(7-16)9-17-8-14(3)20-12-18-11-19-20/h4-7,11-12,14,17H,1,8-10H2,2-3H3
• InChIKey: VDGHZUBHPFEXSW-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)propyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(1,2,4-triazol-1-yl)propyl]amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(1H-1,2,4-triazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73336047
• LogD (pH = 7.4): 0.7330662
• Log P: 2.3081708
• 摩尔折射率: 95.7992 cm^3
• 极化性: 32.45946 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: 2.74
• LOG S: -2.62
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8