N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 539535
• 分子式: C21H17F2NO3
• 平均质量: 369.3613864
• 单一同位素质量: 369.11764985
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)c1occc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H17F2NO3/c1-12-7-13(4-5-18(12)23)17-10-15(22)8-14-9-16(27-20(14)17)11-24-21(25)19-3-2-6-26-19/h2-8,10,16H,9,11H2,1H3,(H,24,25)
• InChIKey: PVPKSOJIAGVNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2975645
• LogD (pH = 7.4): 4.2975645
• Log P: 4.2975645
• 摩尔折射率: 96.5662 cm^3
• 极化性: 37.145737 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.85
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4