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

• ChemBase编号: 318094
• 分子式: C23H24ClN3O2S
• 平均质量: 441.97356
• 单一同位素质量: 441.1277757
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(SC)ccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2S/c1-30-19-5-2-4-16(14-19)15-25-20(28)10-11-21-26-27-22(29-21)23(12-3-13-23)17-6-8-18(24)9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,25,28)
• InChIKey: ZAXRVTGERSRSHJ-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-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.886046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.313329
• LogD (pH = 7.4): 4.313329
• Log P: 4.313329
• 摩尔折射率: 132.7441 cm^3
• 极化性: 46.502228 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: 3.22
• LOG S: -7.31
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7