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

• ChemBase编号: 667214
• 分子式: C22H24ClN3O2S
• 平均质量: 429.96286
• 单一同位素质量: 429.1277757
• SMILES: c1(nnc(o1)CCC(=O)NC(Cc1sccc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O2S/c1-15(14-18-4-2-13-29-18)24-19(27)9-10-20-25-26-21(28-20)22(11-3-12-22)16-5-7-17(23)8-6-16/h2,4-8,13,15H,3,9-12,14H2,1H3,(H,24,27)
• InChIKey: YPPIKMVDMVDDQQ-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-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-methyl-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.935983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.30323
• LogD (pH = 7.4): 4.30323
• Log P: 4.30323
• 摩尔折射率: 126.1593 cm^3
• 极化性: 43.98339 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: 3.15
• LOG S: -6.97
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8