2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 494260
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1ccccn1
• InChI: InChI=1S/C17H17N3O2/c21-16(19-10-8-12-5-3-4-9-18-12)11-15-13-6-1-2-7-14(13)17(22)20-15/h1-7,9,15H,8,10-11H2,(H,19,21)(H,20,22)
• InChIKey: OGNXHENNPUUNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.771574
• LogD (pH = 7.4): 0.8149865
• Log P: 0.81557137
• 摩尔折射率: 82.3937 cm^3
• 极化性: 31.539286 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: -0.25
• LOG S: -1.15
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5