2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]acetamide

• ChemBase编号: 665846
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: C1(=O)NC(CC(=O)Nc2ccc(Oc3cnccc3)cc2)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H17N3O3/c25-20(12-19-17-5-1-2-6-18(17)21(26)24-19)23-14-7-9-15(10-8-14)27-16-4-3-11-22-13-16/h1-11,13,19H,12H2,(H,23,25)(H,24,26)
• InChIKey: OTYCJROVZZWOET-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-[4-(pyridin-3-yloxy)phenyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[4-(3-pyridinyloxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.858823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2431316
• LogD (pH = 7.4): 2.2898316
• Log P: 2.2904692
• 摩尔折射率: 101.4031 cm^3
• 极化性: 38.172226 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5