3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase编号: 358992
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: c1(nnc(o1)CCC(=O)NCCCN1C(=O)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H27ClN4O3/c23-17-7-5-16(6-8-17)22(11-2-12-22)21-26-25-19(30-21)10-9-18(28)24-13-3-15-27-14-1-4-20(27)29/h5-8H,1-4,9-15H2,(H,24,28)
• InChIKey: RCYKJJYOPUAXJD-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-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamide

理论计算性质

JChem

• Log P: 1.4931406
• 摩尔折射率: 125.4236 cm^3
• 极化性: 43.613323 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.111848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4931405
• LogD (pH = 7.4): 1.4931406

Provided by Chembridge

• Log P: 1.14
• LOG S: -5.06
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1