({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 434107
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c([nH]nc1)SCCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-12(2)10-20-14-5-3-4-13(8-14)9-16-6-7-21-15-17-11-18-19-15/h3-5,8,11,16H,1,6-7,9-10H2,2H3,(H,17,18,19)
• InChIKey: AKWCSPDSBMYUMB-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-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.2171903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.107291594
• LogD (pH = 7.4): 1.1239632
• Log P: 1.2693677
• 摩尔折射率: 88.5998 cm^3
• 极化性: 33.765736 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.16
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9