N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 673361
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CNC(=O)CC1NC(=O)c2c1cccc2)C1CCCCC1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c24-16(10-15-13-8-4-5-9-14(13)19(25)21-15)20-11-17-22-18(23-26-17)12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,24)(H,21,25)
• InChIKey: RWEOTCUPBHCMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.509198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1639695
• LogD (pH = 7.4): 2.1639664
• Log P: 2.1639695
• 摩尔折射率: 96.1431 cm^3
• 极化性: 35.99574 Å^3
• 极化表面积: 97.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.21
• 极化表面积: 97.12 Å^2