3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]propanamide

• ChemBase编号: 766494
• 分子式: C20H23ClN4O4
• 平均质量: 418.87402
• 单一同位素质量: 418.14078292
• SMILES: c1(nnc(o1)CCC(=O)NCCN1C(=O)OCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCCN1CCOC1=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O4/c21-15-4-2-14(3-5-15)20(8-1-9-20)18-24-23-17(29-18)7-6-16(26)22-10-11-25-12-13-28-19(25)27/h2-5H,1,6-13H2,(H,22,26)
• InChIKey: VQWLYNPEMPWUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8779955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.653944
• LogD (pH = 7.4): 1.6539441
• Log P: 1.6539441
• 摩尔折射率: 117.3175 cm^3
• 极化性: 40.687283 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.1
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8