3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 500508
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2oc(cc2)C)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C17H19N3O4/c1-10-4-5-13(23-10)9-18-15(21)6-7-16-19-20-17(24-16)14-8-11(2)22-12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,18,21)
• InChIKey: ZCKOMQQPDAMPLF-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-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.155276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8677659
• LogD (pH = 7.4): 0.8677653
• Log P: 0.86776596
• 摩尔折射率: 99.1041 cm^3
• 极化性: 32.98011 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.55
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6