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

• ChemBase编号: 337825
• 分子式: C21H23NO5S
• 平均质量: 401.47602
• 单一同位素质量: 401.12969384
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)C2OCCC2)cc1)C
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO5S/c1-28(24,25)17-9-7-14(8-10-17)18-5-2-4-15-12-16(27-20(15)18)13-22-21(23)19-6-3-11-26-19/h2,4-5,7-10,16,19H,3,6,11-13H2,1H3,(H,22,23)
• InChIKey: OKQDNGZSHBHCMK-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}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.747446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8682591
• LogD (pH = 7.4): 1.8682588
• Log P: 1.8682591
• 摩尔折射率: 105.7741 cm^3
• 极化性: 43.103195 Å^3
• 极化表面积: 81.7 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 4