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

• ChemBase编号: 396637
• 分子式: C14H16N6O3S
• 平均质量: 348.38024
• 单一同位素质量: 348.1004594
• SMILES: c1(nc(on1)CCCC(=O)NCCSc1ncn[nH]1)c1occc1
• Canonical SMILES: O=C(NCCSc1ncn[nH]1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O3S/c21-11(15-6-8-24-14-16-9-17-19-14)4-1-5-12-18-13(20-23-12)10-3-2-7-22-10/h2-3,7,9H,1,4-6,8H2,(H,15,21)(H,16,17,19)
• InChIKey: KJSRSQNUCOXKQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5271037
• LogD (pH = 7.4): 1.2468566
• Log P: 1.5323066
• 摩尔折射率: 100.5159 cm^3
• 极化性: 33.56003 Å^3
• 极化表面积: 122.73 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: 7
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 9