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

• ChemBase编号: 330075
• 分子式: C22H18ClFN2O2
• 平均质量: 396.8419232
• 单一同位素质量: 396.10408373
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1c(c(Cl)ccc1)F
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C22H18ClFN2O2/c1-13-8-9-19(25-11-13)16-5-2-4-14-10-15(28-21(14)16)12-26-22(27)17-6-3-7-18(23)20(17)24/h2-9,11,15H,10,12H2,1H3,(H,26,27)
• InChIKey: HUDGFALDVFQJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-fluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-2-fluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-chloro-2-fluoro-N-{[7-(5-methyl-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): 4.851337
• LogD (pH = 7.4): 4.8666387
• Log P: 4.8668385
• 摩尔折射率: 106.2348 cm^3
• 极化性: 41.586487 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: 4.83
• LOG S: -6.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4