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

• ChemBase编号: 665747
• 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)NCCc1ccccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)NCCc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2/c24-19-9-7-18(8-10-19)23(14-4-15-23)22-27-26-21(29-22)12-11-20(28)25-16-13-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2,(H,25,28)
• InChIKey: OHADPNCYVMDYJO-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-phenylethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-phenylethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.163163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9737732
• LogD (pH = 7.4): 3.9737732
• Log P: 3.9737735
• 摩尔折射率: 124.7402 cm^3
• 极化性: 43.459267 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: 2.96
• LOG S: -7.02
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8