4-(4-ethoxy-3-methylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide

• ChemBase编号: 344231
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-6-26-18-11-10-17(12-16(18)4)8-7-9-20(25)23(5)13-19-22-21-14-24(19)15(2)3/h10-12,14-15H,6-9,13H2,1-5H3
• InChIKey: PIQSMUGQYIVHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5687635
• LogD (pH = 7.4): 2.5688746
• Log P: 2.568876
• 摩尔折射率: 105.6109 cm^3
• 极化性: 39.680016 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9