3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

• ChemBase编号: 771142
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c2nnc(o2)CCC(=O)N(CC(c2ccccc2)O)C)c(oc(c1)C)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C20H23N3O4/c1-13-11-16(14(2)26-13)20-22-21-18(27-20)9-10-19(25)23(3)12-17(24)15-7-5-4-6-8-15/h4-8,11,17,24H,9-10,12H2,1-3H3
• InChIKey: XSGYLILWFNPDMW-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-hydroxy-2-phenylethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.093178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2012991
• LogD (pH = 7.4): 1.2012991
• Log P: 1.2012991
• 摩尔折射率: 112.4227 cm^3
• 极化性: 38.60993 Å^3
• 极化表面积: 92.6 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: 0.71
• LOG S: -4.53
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 7