3,5-difluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 333989
• 分子式: C21H16F2N2O2
• 平均质量: 366.3607464
• 单一同位素质量: 366.1179842
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H16F2N2O2/c22-16-8-15(9-17(23)11-16)21(26)25-12-18-10-14-2-1-3-19(20(14)27-18)13-4-6-24-7-5-13/h1-9,11,18H,10,12H2,(H,25,26)
• InChIKey: XVQWCISNRXYSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3,5-difluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3,5-difluoro-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.650318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4537978
• LogD (pH = 7.4): 3.5055127
• Log P: 3.5062242
• 摩尔折射率: 96.9772 cm^3
• 极化性: 37.586803 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: 3.95
• LOG S: -6.28
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4