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

• ChemBase编号: 847060
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1(nnc(o1)CCC(=O)NC(Cc1nccnc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-15(13-18-14-24-11-12-25-18)26-19(29)7-8-20-27-28-21(30-20)22(9-2-10-22)16-3-5-17(23)6-4-16/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H,26,29)
• InChIKey: NISUFWOJBUAVED-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-[1-(pyrazin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(2-pyrazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.625925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9848225
• LogD (pH = 7.4): 1.9848269
• Log P: 1.9848269
• 摩尔折射率: 124.2674 cm^3
• 极化性: 43.541607 Å^3
• 极化表面积: 93.8 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: 0.59
• LOG S: -5.79
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8