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

• ChemBase编号: 327091
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(ncnn1CC)C(NCc1c(cc(c(c1)OCC)OCCC)Cl)C
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CNC(c1ncnn1CC)C
• InChI: InChI=1S/C18H27ClN4O2/c1-5-8-25-17-10-15(19)14(9-16(17)24-7-3)11-20-13(4)18-21-12-22-23(18)6-2/h9-10,12-13,20H,5-8,11H2,1-4H3
• InChIKey: XINUDAVVPHCEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6389318
• LogD (pH = 7.4): 3.4860876
• Log P: 3.5209873
• 摩尔折射率: 112.318 cm^3
• 极化性: 38.935837 Å^3
• 极化表面积: 61.2 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: 1
• Log P: 3.14
• LOG S: -3.55
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 10