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

• ChemBase编号: 585957
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: c1(nnc(o1)CCC(=O)NCCSC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CSCCNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2S/c1-25-12-11-20-15(23)7-8-16-21-22-17(24-16)18(9-2-10-18)13-3-5-14(19)6-4-13/h3-6H,2,7-12H2,1H3,(H,20,23)
• InChIKey: NEWSQKAZJDVGPU-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-(methylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.007606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7530081
• LogD (pH = 7.4): 2.7530081
• Log P: 2.7530081
• 摩尔折射率: 112.4985 cm^3
• 极化性: 38.799484 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: 1.69
• LOG S: -6.04
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7