4-({[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 558506
• 分子式: C22H18F2N2O3
• 平均质量: 396.3867264
• 单一同位素质量: 396.12854889
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)c1cc[n+]([O-])cc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C22H18F2N2O3/c1-13-8-15(2-3-20(13)24)19-11-17(23)9-16-10-18(29-21(16)19)12-25-22(27)14-4-6-26(28)7-5-14/h2-9,11,18H,10,12H2,1H3,(H,25,27)
• InChIKey: DWBRESSSWKJICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.178561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7594843
• LogD (pH = 7.4): 2.7594886
• Log P: 2.7594886
• 摩尔折射率: 105.3307 cm^3
• 极化性: 39.84009 Å^3
• 极化表面积: 65.27 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.28
• 极化表面积: 65.27 Å^2
• 可自由旋转的化学键: 4