{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 659952
• 分子式: C16H23ClN4O2S
• 平均质量: 370.89742
• 单一同位素质量: 370.12302468
• SMILES: n1[nH]c(cn1)SCCNCc1c(cc(c(c1)OCC)OC(C)C)Cl
• Canonical SMILES: CCOc1cc(CNCCSc2cnn[nH]2)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C16H23ClN4O2S/c1-4-22-14-7-12(13(17)8-15(14)23-11(2)3)9-18-5-6-24-16-10-19-21-20-16/h7-8,10-11,18H,4-6,9H2,1-3H3,(H,19,20,21)
• InChIKey: USYIENFFTUEMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amine

理论计算性质

JChem

• Acid pKa: 7.3638215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46054003
• LogD (pH = 7.4): 1.9055792
• Log P: 2.043709
• 摩尔折射率: 99.302 cm^3
• 极化性: 38.410717 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.97
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10