4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 791328
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(on1)CCCC(=O)NC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H20N6O2/c1-11-6-3-4-7-13(11)17-21-15(25-23-17)9-5-8-14(24)20-12(2)16-18-10-19-22-16/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,20,24)(H,18,19,22)
• InChIKey: XTWWEMAPAMJTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
• IUPAC传统名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]butanamide
• 别名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 8.223627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5129213
• LogD (pH = 7.4): 2.4548714
• Log P: 2.5137775
• 摩尔折射率: 105.0753 cm^3
• 极化性: 35.278076 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7