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

• ChemBase编号: 852817
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: c1(nnc(o1)CCC(=O)NC(c1ccccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-16(17-6-3-2-4-7-17)25-20(28)12-13-21-26-27-22(29-21)23(14-5-15-23)18-8-10-19(24)11-9-18/h2-4,6-11,16H,5,12-15H2,1H3,(H,25,28)
• InChIKey: NELMFENREXSBNE-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-phenylethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.887003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.101687
• LogD (pH = 7.4): 4.101687
• Log P: 4.101687
• 摩尔折射率: 124.404 cm^3
• 极化性: 43.45683 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -7.12
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7