ethyl 3-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate

• ChemBase编号: 490129
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(nnc(o1)CCC(=O)NCCC(=O)OCC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O4/c1-2-27-18(26)10-13-22-16(25)8-9-17-23-24-19(28-17)20(11-3-12-20)14-4-6-15(21)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,22,25)
• InChIKey: QNENUGIYIWLUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• IUPAC传统名: ethyl 3-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• 别名: ethyl N-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.956668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.178337
• LogD (pH = 7.4): 2.178337
• Log P: 2.178337
• 摩尔折射率: 115.6743 cm^3
• 极化性: 40.2412 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -6.28
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8