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

• ChemBase编号: 791151
• 分子式: C19H21NO4S2
• 平均质量: 391.50434
• 单一同位素质量: 391.09120016
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CSC)cc1)C
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H21NO4S2/c1-25-12-18(21)20-11-15-10-14-4-3-5-17(19(14)24-15)13-6-8-16(9-7-13)26(2,22)23/h3-9,15H,10-12H2,1-2H3,(H,20,21)
• InChIKey: RLWWRXGVEWQJSY-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-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.002926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0382016
• LogD (pH = 7.4): 2.0382013
• Log P: 2.0382016
• 摩尔折射率: 104.5146 cm^3
• 极化性: 42.5167 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.64
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4