3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase编号: 362929
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c2nnc(o2)CCC(=O)NCCCOC(C)C)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCCCOC(C)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)22-9-5-8-18-15(21)6-7-16-19-20-17(24-16)14-10-12(3)23-13(14)4/h10-11H,5-9H2,1-4H3,(H,18,21)
• InChIKey: OPANPNAXAUSESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(3-isopropoxypropyl)propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(3-isopropoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.137098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.669852
• LogD (pH = 7.4): 0.6698521
• Log P: 0.6698521
• 摩尔折射率: 102.0272 cm^3
• 极化性: 34.640354 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.51
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8