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

• ChemBase编号: 341935
• 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)NC(c1ccncc1)CC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-2-19(16-10-14-25-15-11-16)26-20(29)8-9-21-27-28-22(30-21)23(12-3-13-23)17-4-6-18(24)7-5-17/h4-7,10-11,14-15,19H,2-3,8-9,12-13H2,1H3,(H,26,29)
• InChIKey: JLQAITWHOQGZIK-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-(pyridin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyridin-4-yl)propyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.672305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.298333
• LogD (pH = 7.4): 3.4049416
• Log P: 3.406537
• 摩尔折射率: 126.7711 cm^3
• 极化性: 44.410347 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.54
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7