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

• ChemBase编号: 856430
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2sc(nc2)c2ccccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1cnc(s1)c1ccccc1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C21H20N4O3S/c1-13-10-17(14(2)27-13)20-25-24-19(28-20)9-8-18(26)22-11-16-12-23-21(29-16)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,26)
• InChIKey: PQYWZTYIWRUFEK-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-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.718676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.423732
• LogD (pH = 7.4): 2.4239576
• Log P: 2.4239604
• 摩尔折射率: 131.6576 cm^3
• 极化性: 42.35862 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -6.15
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7