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

• ChemBase编号: 426976
• 分子式: C24H24ClN5O2
• 平均质量: 449.93266
• 单一同位素质量: 449.16185271
• SMILES: c1(nnc(o1)CCC(=O)NCCc1nc2n(c1)cccc2)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H24ClN5O2/c25-18-7-5-17(6-8-18)24(12-3-13-24)23-29-28-22(32-23)10-9-21(31)26-14-11-19-16-30-15-2-1-4-20(30)27-19/h1-2,4-8,15-16H,3,9-14H2,(H,26,31)
• InChIKey: XWCOLDWVAHVTML-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-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.016293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0614815
• LogD (pH = 7.4): 2.7634559
• Log P: 2.7899003
• 摩尔折射率: 134.0408 cm^3
• 极化性: 46.437157 Å^3
• 极化表面积: 85.32 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: 1.79
• LOG S: -7.3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 8