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

• ChemBase编号: 684778
• 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)N(CC(=O)OCC)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H24ClN3O4/c1-3-27-18(26)13-24(2)17(25)10-9-16-22-23-19(28-16)20(11-4-12-20)14-5-7-15(21)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: LCAZSXDXYPSANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1650004
• LogD (pH = 7.4): 2.1650004
• Log P: 2.1650004
• 摩尔折射率: 115.8716 cm^3
• 极化性: 40.2412 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -5.27
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7