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

• ChemBase编号: 853478
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(nnc(o1)CCC(=O)NC1CCOCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1CCOCC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c21-15-4-2-14(3-5-15)20(10-1-11-20)19-24-23-18(27-19)7-6-17(25)22-16-8-12-26-13-9-16/h2-5,16H,1,6-13H2,(H,22,25)
• InChIKey: LUHORUCSAGYRTI-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-(oxan-4-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(oxan-4-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.898268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.921825
• LogD (pH = 7.4): 1.9218252
• Log P: 1.9218252
• 摩尔折射率: 113.8481 cm^3
• 极化性: 39.40676 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -5.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6