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

• ChemBase编号: 656021
• 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(Cc1cnccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-16(14-17-4-2-13-25-15-17)26-20(29)9-10-21-27-28-22(30-21)23(11-3-12-23)18-5-7-19(24)8-6-18/h2,4-8,13,15-16H,3,9-12,14H2,1H3,(H,26,29)
• InChIKey: HEWWBWANBZQMMH-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-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyridin-3-yl)propan-2-yl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.847866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0821278
• LogD (pH = 7.4): 3.171376
• Log P: 3.1726758
• 摩尔折射率: 127.0021 cm^3
• 极化性: 44.41288 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: 1.54
• LOG S: -6.26
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8