N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 841670
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(=O)NC(CC(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-25(13-14-9-10-19(28-2)21-15(14)8-5-11-23-21)20(26)12-18-16-6-3-4-7-17(16)22(27)24-18/h3-11,18H,12-13H2,1-2H3,(H,24,27)
• InChIKey: KZKHMLJBUDITSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.24499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9379832
• LogD (pH = 7.4): 1.938413
• Log P: 1.9384186
• 摩尔折射率: 105.6546 cm^3
• 极化性: 41.56962 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5