2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 392814
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C24H21N3O3/c28-22(13-21-19-5-1-2-6-20(19)24(29)27-21)26-14-17-12-16-4-3-7-18(23(16)30-17)15-8-10-25-11-9-15/h1-11,17,21H,12-14H2,(H,26,28)(H,27,29)
• InChIKey: DQVNQKDOWLXXEZ-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-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.208442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1111178
• LogD (pH = 7.4): 2.1628327
• Log P: 2.1635442
• 摩尔折射率: 112.2721 cm^3
• 极化性: 44.274624 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: 2.74
• LOG S: -5.87
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5