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

• ChemBase编号: 409488
• 分子式: C22H18F2N2O3
• 平均质量: 396.3867264
• 单一同位素质量: 396.12854889
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H18F2N2O3/c1-13-4-5-14(9-19(13)23)16-7-17-8-18(29-21(17)20(24)10-16)11-25-22(27)15-3-2-6-26(28)12-15/h2-7,9-10,12,18H,8,11H2,1H3,(H,25,27)
• InChIKey: FZAUMSJBWJCUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.758102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7594857
• LogD (pH = 7.4): 2.759487
• Log P: 2.7594886
• 摩尔折射率: 105.3307 cm^3
• 极化性: 39.836933 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: -7.22
• 极化表面积: 65.27 Å^2
• 可自由旋转的化学键: 4