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

• ChemBase编号: 345500
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: c1(n(cnn1)C)CN(Cc1c(cc(c(c1)OCC)OCCC)Cl)C
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CN(Cc1nncn1C)C
• InChI: InChI=1S/C17H25ClN4O2/c1-5-7-24-16-9-14(18)13(8-15(16)23-6-2)10-21(3)11-17-20-19-12-22(17)4/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: JYQMPFBKQSVGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2294514
• LogD (pH = 7.4): 2.379584
• Log P: 2.381877
• 摩尔折射率: 98.3604 cm^3
• 极化性: 37.10796 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 2.4
• LOG S: -2.81
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9