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

• ChemBase编号: 357367
• 分子式: C22H17F3N2O2
• 平均质量: 398.3777896
• 单一同位素质量: 398.12421245
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)Cc1c(c(F)ccc1)F)F
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C22H17F3N2O2/c23-15-8-14-9-16(29-22(14)17(11-15)19-6-1-2-7-26-19)12-27-20(28)10-13-4-3-5-18(24)21(13)25/h1-8,11,16H,9-10,12H2,(H,27,28)
• InChIKey: NVHHVUZPTYHQCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.04

JChem

• 摩尔折射率: 100.873 cm^3
• 极化性: 39.342876 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.166467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.010516
• LogD (pH = 7.4): 4.014885
• Log P: 4.0149417