4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide

• ChemBase编号: 762473
• 分子式: C15H17N5O5
• 平均质量: 347.32598
• 单一同位素质量: 347.12296867
• SMILES: c1(nc(on1)CCCC(=O)NCCOc1nonc1C)c1occc1
• Canonical SMILES: O=C(NCCOc1nonc1C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H17N5O5/c1-10-15(20-25-18-10)23-9-7-16-12(21)5-2-6-13-17-14(19-24-13)11-4-3-8-22-11/h3-4,8H,2,5-7,9H2,1H3,(H,16,21)
• InChIKey: OUGPHKWZQKXQQM-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-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.243564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2439169
• LogD (pH = 7.4): 1.2439169
• Log P: 1.2439169
• 摩尔折射率: 96.9578 cm^3
• 极化性: 32.21174 Å^3
• 极化表面积: 129.31 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: 9
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.11
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 9