4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]butanamide

• ChemBase编号: 500816
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(on1)CCCC(=O)NCCCOc1cnccc1)c1occc1
• Canonical SMILES: O=C(NCCCOc1cccnc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O4/c23-16(20-10-4-12-24-14-5-2-9-19-13-14)7-1-8-17-21-18(22-26-17)15-6-3-11-25-15/h2-3,5-6,9,11,13H,1,4,7-8,10,12H2,(H,20,23)
• InChIKey: SIBYOOHVASEAMI-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-[3-(pyridin-3-yloxy)propyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[3-(pyridin-3-yloxy)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.750612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.439255
• LogD (pH = 7.4): 1.5086771
• Log P: 1.5096565
• 摩尔折射率: 104.3907 cm^3
• 极化性: 36.119644 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.14
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 10