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

• ChemBase编号: 529114
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(nnc(o1)CCC(=O)NCC1(O)CCCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCC1(O)CCCCC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClN3O3/c23-17-7-5-16(6-8-17)22(13-4-14-22)20-26-25-19(29-20)10-9-18(27)24-15-21(28)11-2-1-3-12-21/h5-8,28H,1-4,9-15H2,(H,24,27)
• InChIKey: XPFPWELHQHNRBS-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-hydroxycyclohexyl)methyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -6.41

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.314105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9935763
• LogD (pH = 7.4): 2.9935763
• Log P: 2.9935763
• 摩尔折射率: 122.5687 cm^3
• 极化性: 43.002785 Å^3
• 极化表面积: 88.25 Å^2