2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 375125
• 分子式: C26H27NO6S
• 平均质量: 481.56068
• 单一同位素质量: 481.15590859
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)Cc3cc(c(cc3)OC)OC)cc2)cc1)C
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H27NO6S/c1-31-24-10-4-17(12-25(24)32-2)13-26(28)27-16-21-15-20-14-19(7-11-23(20)33-21)18-5-8-22(9-6-18)34(3,29)30/h4-12,14,21H,13,15-16H2,1-3H3,(H,27,28)
• InChIKey: TWFXACQNZAVXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.115284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.943624
• LogD (pH = 7.4): 2.943624
• Log P: 2.943624
• 摩尔折射率: 129.6827 cm^3
• 极化性: 52.235935 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.34
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 5