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

• ChemBase编号: 553033
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: c1(nnc(o1)CCC(=O)NCCCc1ccccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C24H26ClN3O2/c25-20-11-9-19(10-12-20)24(15-5-16-24)23-28-27-22(30-23)14-13-21(29)26-17-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,4-5,8,13-17H2,(H,26,29)
• InChIKey: DVPVMWYLCFFECJ-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-phenylpropyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-phenylpropyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-phenylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.235101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.418342
• LogD (pH = 7.4): 4.418342
• Log P: 4.418342
• 摩尔折射率: 129.3412 cm^3
• 极化性: 45.298607 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -7.44
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9