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

• ChemBase编号: 528558
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: c1(ncn[nH]1)C(NCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNC(c2ncn[nH]2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C16H23ClN4O2/c1-5-22-14-6-12(13(17)7-15(14)23-10(2)3)8-18-11(4)16-19-9-20-21-16/h6-7,9-11,18H,5,8H2,1-4H3,(H,19,20,21)
• InChIKey: PNAQXZHPLVTKJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.237365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.10145
• LogD (pH = 7.4): 2.8459404
• Log P: 2.8372266
• 摩尔折射率: 92.2482 cm^3
• 极化性: 35.341408 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.68
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8