2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 585498
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: O=C1N(Cc2cncn2C2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c22-17-15-8-4-5-9-16(15)18(23)20(17)11-14-10-19-12-21(14)13-6-2-1-3-7-13/h4-5,8-10,12-13H,1-3,6-7,11H2
• InChIKey: CLBSGTODRHEIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-cyclohexylimidazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9979167
• LogD (pH = 7.4): 2.4357994
• Log P: 2.46605
• 摩尔折射率: 87.5673 cm^3
• 极化性: 32.622864 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3