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

• ChemBase编号: 835807
• 分子式: C23H23Cl2N3O2
• 平均质量: 444.35362
• 单一同位素质量: 443.11673235
• SMILES: c1(nnc(o1)CCC(=O)NCCc1c(Cl)cccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1ccccc1Cl
• InChI: InChI=1S/C23H23Cl2N3O2/c24-18-8-6-17(7-9-18)23(13-3-14-23)22-28-27-21(30-22)11-10-20(29)26-15-12-16-4-1-2-5-19(16)25/h1-2,4-9H,3,10-15H2,(H,26,29)
• InChIKey: ZAOZWTLXUVUPKR-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-(2-chlorophenyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(2-chlorophenyl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(2-chlorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.508528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.577818
• LogD (pH = 7.4): 4.577818
• Log P: 4.577818
• 摩尔折射率: 129.545 cm^3
• 极化性: 45.350815 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -7.53
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8