N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 424225
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(=O)N(CCNC(=O)CCc2nnc(o2)CCCCc2ccccc2)CCO1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C20H26N4O4/c25-17(21-12-13-24-14-15-27-20(24)26)10-11-19-23-22-18(28-19)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,21,25)
• InChIKey: DPRGEFAKGCEWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.86334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.303762
• LogD (pH = 7.4): 1.3037621
• Log P: 1.3037621
• 摩尔折射率: 103.947 cm^3
• 极化性: 39.413563 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.38
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 11