[(3-chloro-4,5-diethoxyphenyl)methyl][1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 319566
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: c1(n(cnn1)C)C(NCc1cc(c(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CNC(c2nncn2C)C)cc(c1OCC)Cl
• InChI: InChI=1S/C16H23ClN4O2/c1-5-22-14-8-12(7-13(17)15(14)23-6-2)9-18-11(3)16-20-19-10-21(16)4/h7-8,10-11,18H,5-6,9H2,1-4H3
• InChIKey: OQQOKEBOOSIYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4,5-diethoxyphenyl)methyl][1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: [(3-chloro-4,5-diethoxyphenyl)methyl][1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: (3-chloro-4,5-diethoxybenzyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66713434
• LogD (pH = 7.4): 1.933899
• Log P: 2.045071
• 摩尔折射率: 93.0356 cm^3
• 极化性: 35.293907 Å^3
• 极化表面积: 61.2 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: 1
• Log P: 0.88
• LOG S: -1.41
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8