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

• ChemBase编号: 575676
• 分子式: C26H24N2O5S
• 平均质量: 476.54416
• 单一同位素质量: 476.14059288
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H24N2O5S/c1-34(31,32)19-11-9-16(10-12-19)20-8-4-5-17-13-18(33-25(17)20)15-27-24(29)14-23-21-6-2-3-7-22(21)26(30)28-23/h2-12,18,23H,13-15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: IWLCKIIXRWJYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.221525
• LogD (pH = 7.4): 2.221525
• Log P: 2.2215252
• 摩尔折射率: 128.4326 cm^3
• 极化性: 51.148335 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -6.14
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5