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

• ChemBase编号: 349635
• 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)c1cocc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1cocc1
• InChI: InChI=1S/C21H17F2NO3/c1-12-6-13(2-3-19(12)23)18-9-16(22)7-15-8-17(27-20(15)18)10-24-21(25)14-4-5-26-11-14/h2-7,9,11,17H,8,10H2,1H3,(H,24,25)
• InChIKey: AHLJAVZYQDHDJI-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-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.007479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3775635
• LogD (pH = 7.4): 4.3775635
• Log P: 4.3775635
• 摩尔折射率: 96.6887 cm^3
• 极化性: 37.142357 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: -6.48
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4