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

• ChemBase编号: 446099
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(nnc(o1)CCC(=O)NCCCc1cnccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCCc1cccnc1
• InChI: InChI=1S/C23H25ClN4O2/c24-19-8-6-18(7-9-19)23(12-3-13-23)22-28-27-21(30-22)11-10-20(29)26-15-2-5-17-4-1-14-25-16-17/h1,4,6-9,14,16H,2-3,5,10-13,15H2,(H,26,29)
• InChIKey: YBRCKYSCTBZPLK-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-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.972049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.108214
• LogD (pH = 7.4): 3.1993384
• Log P: 3.2006695
• 摩尔折射率: 127.1843 cm^3
• 极化性: 44.41307 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -6.71
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9