2-{5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid

• ChemBase编号: 681655
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1([nH]c(nn1)CC(=O)O)C(NC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1nnc([nH]1)CC(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)9-25-13-7-5-4-6-12(13)17(24)18-11(3)16-19-14(20-21-16)8-15(22)23/h4-7,11H,1,8-9H2,2-3H3,(H,18,24)(H,22,23)(H,19,20,21)
• InChIKey: ULPCTDCYSFRJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid
• 别名: {5-[1-({2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)ethyl]-4H-1,2,4-triazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3073654
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0242991
• LogD (pH = 7.4): -2.267325
• Log P: 0.9925835
• 摩尔折射率: 92.3303 cm^3
• 极化性: 34.433685 Å^3
• 极化表面积: 117.2 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: 6
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 8