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

• ChemBase编号: 381549
• 分子式: C24H21F2NO4S
• 平均质量: 457.4896464
• 单一同位素质量: 457.1159356
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)Cc3cc(c(cc3)F)F)cc2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H21F2NO4S/c1-32(29,30)20-6-3-16(4-7-20)17-5-9-23-18(12-17)13-19(31-23)14-27-24(28)11-15-2-8-21(25)22(26)10-15/h2-10,12,19H,11,13-14H2,1H3,(H,27,28)
• InChIKey: VANOFCWKPLEKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5443704
• LogD (pH = 7.4): 3.5443704
• Log P: 3.5443704
• 摩尔折射率: 117.1891 cm^3
• 极化性: 46.53182 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: 3.44
• LOG S: -6.21
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5