N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

• ChemBase编号: 479000
• 分子式: C25H20F3NO3
• 平均质量: 439.4264096
• 单一同位素质量: 439.13952817
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1c(F)cccc1F)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H20F3NO3/c1-13-8-16-10-17(12-29-25(31)23-21(27)4-3-5-22(23)28)32-24(16)19(9-13)18-11-15(14(2)30)6-7-20(18)26/h3-9,11,17H,10,12H2,1-2H3,(H,29,31)
• InChIKey: OFHTZDTYLIZJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 11.684831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9376674
• LogD (pH = 7.4): 4.9376473
• Log P: 4.9376674
• 摩尔折射率: 114.7945 cm^3
• 极化性: 43.687145 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.77
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5