3-chloro-2-fluoro-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 442011
• 分子式: C22H18ClFN2O2
• 平均质量: 396.8419232
• 单一同位素质量: 396.10408373
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1c(c(Cl)ccc1)F)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C22H18ClFN2O2/c1-13-9-14-11-15(12-26-22(27)16-5-4-6-18(23)20(16)24)28-21(14)17(10-13)19-7-2-3-8-25-19/h2-10,15H,11-12H2,1H3,(H,26,27)
• InChIKey: OXENMWUDLZUEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-fluoro-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-2-fluoro-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-chloro-2-fluoro-N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.894253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8607826
• LogD (pH = 7.4): 4.8667607
• Log P: 4.8668385
• 摩尔折射率: 106.2348 cm^3
• 极化性: 41.58673 Å^3
• 极化表面积: 51.22 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: 4.82
• LOG S: -6.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4