3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide

• ChemBase编号: 841156
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: c1(nnc(o1)CCC(=O)NCC(O)(CC=C)CC=C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: C=CCC(CC=C)(CNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C23H28ClN3O3/c1-3-12-22(29,13-4-2)16-25-19(28)10-11-20-26-27-21(30-20)23(14-5-15-23)17-6-8-18(24)9-7-17/h3-4,6-9,29H,1-2,5,10-16H2,(H,25,28)
• InChIKey: YZHYNNHIROREIV-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-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.214354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2938948
• LogD (pH = 7.4): 3.2938948
• Log P: 3.2938948
• 摩尔折射率: 129.0601 cm^3
• 极化性: 45.066788 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -6.15
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 11