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

• ChemBase编号: 427975
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)C2CCC2)cc1)C
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO4S/c1-27(24,25)18-10-8-14(9-11-18)19-7-3-6-16-12-17(26-20(16)19)13-22-21(23)15-4-2-5-15/h3,6-11,15,17H,2,4-5,12-13H2,1H3,(H,22,23)
• InChIKey: HXRQGKIBRGBMNE-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.17416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6489916
• LogD (pH = 7.4): 2.6489918
• Log P: 2.6489918
• 摩尔折射率: 104.0346 cm^3
• 极化性: 42.408226 Å^3
• 极化表面积: 72.47 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: 1
• Log P: 2.42
• LOG S: -4.67
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4