2,6-difluoro-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 346318
• 分子式: C21H16F2N2O2
• 平均质量: 366.3607464
• 单一同位素质量: 366.1179842
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C21H16F2N2O2/c22-17-7-2-8-18(23)19(17)21(26)25-12-15-10-13-4-1-6-16(20(13)27-15)14-5-3-9-24-11-14/h1-9,11,15H,10,12H2,(H,25,26)
• InChIKey: LAEJLYFHHMJKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,6-difluoro-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.684848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4624279
• LogD (pH = 7.4): 3.5056174
• Log P: 3.5062242
• 摩尔折射率: 96.9772 cm^3
• 极化性: 37.591633 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: 3.13
• LOG S: -6.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4