2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 839054
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C20H21N3O3/c1-14(2)11-22(12-15-7-5-6-10-21-15)18(24)13-23-19(25)16-8-3-4-9-17(16)20(23)26/h3-10,14H,11-13H2,1-2H3
• InChIKey: IJHODQZNKVHQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isobutyl-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.092413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8503821
• LogD (pH = 7.4): 1.8678402
• Log P: 1.8680677
• 摩尔折射率: 97.5894 cm^3
• 极化性: 36.931973 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.61
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6