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

• ChemBase编号: 321427
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2nc(sc2)C)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCc1csc(n1)C
• InChI: InChI=1S/C16H18N4O3S/c1-9-6-13(10(2)22-9)16-20-19-15(23-16)5-4-14(21)17-7-12-8-24-11(3)18-12/h6,8H,4-5,7H2,1-3H3,(H,17,21)
• InChIKey: OMIORQMJQZHWLA-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-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.41111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47029296
• LogD (pH = 7.4): 0.47127482
• Log P: 0.4712874
• 摩尔折射率: 100.6904 cm^3
• 极化性: 33.915287 Å^3
• 极化表面积: 94.05 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: 0.16
• LOG S: -4.59
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6