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

• ChemBase编号: 335889
• 分子式: C24H20F3NO4S
• 平均质量: 475.4801096
• 单一同位素质量: 475.10651379
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3c(C(F)(F)F)cccc3)cc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H20F3NO4S/c1-33(30,31)19-9-6-15(7-10-19)16-8-11-22-17(12-16)13-18(32-22)14-28-23(29)20-4-2-3-5-21(20)24(25,26)27/h2-12,18H,13-14H2,1H3,(H,28,29)
• InChIKey: STIXWLBAGGZSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1566496
• LogD (pH = 7.4): 4.1566496
• Log P: 4.1566496
• 摩尔折射率: 118.6786 cm^3
• 极化性: 46.13828 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: 3.26
• LOG S: -6.94
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4