[2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 470561
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n(cnn1)C)CN(Cc1cc(c(cc1)OCC)COC(=O)C)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN(Cc1nncn1C)C
• InChI: InChI=1S/C17H24N4O3/c1-5-23-16-7-6-14(8-15(16)11-24-13(2)22)9-20(3)10-17-19-18-12-21(17)4/h6-8,12H,5,9-11H2,1-4H3
• InChIKey: HHMYLUSULBLQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2-ethoxy-5-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
• 别名: 2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.063978635
• LogD (pH = 7.4): 0.70225495
• Log P: 0.7299489
• 摩尔折射率: 93.7872 cm^3
• 极化性: 35.32033 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.16
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9