[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 850633
• 分子式: C14H19ClN4O2S
• 平均质量: 342.84426
• 单一同位素质量: 342.09172455
• SMILES: n1c([nH]nc1)SCCNCc1c(cc(c(c1)OC)OCC)Cl
• Canonical SMILES: COc1cc(CNCCSc2ncn[nH]2)c(cc1OCC)Cl
• InChI: InChI=1S/C14H19ClN4O2S/c1-3-21-13-7-11(15)10(6-12(13)20-2)8-16-4-5-22-14-17-9-18-19-14/h6-7,9,16H,3-5,8H2,1-2H3,(H,17,18,19)
• InChIKey: FKQRIVXICXBSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: (2-chloro-4-ethoxy-5-methoxybenzyl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

理论计算性质

JChem

• Acid pKa: 7.219124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.01827117
• LogD (pH = 7.4): 1.3967206
• Log P: 1.4914831
• 摩尔折射率: 91.1717 cm^3
• 极化性: 34.748177 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.33
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9