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

• ChemBase编号: 454252
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c2nnc(o2)CCC(=O)NC(c2c3c(ccc2)cccc3)C)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C23H23N3O3/c1-14-13-20(16(3)28-14)23-26-25-22(29-23)12-11-21(27)24-15(2)18-10-6-8-17-7-4-5-9-19(17)18/h4-10,13,15H,11-12H2,1-3H3,(H,24,27)
• InChIKey: AQASHIMGJDHSQL-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-[1-(naphthalen-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(naphthalen-1-yl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1-naphthyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.032637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0140097
• LogD (pH = 7.4): 3.0140097
• Log P: 3.0140097
• 摩尔折射率: 122.4325 cm^3
• 极化性: 43.633625 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.47
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6