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

• ChemBase编号: 394414
• 分子式: C21H17FN2O2
• 平均质量: 348.3702832
• 单一同位素质量: 348.12740601
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H17FN2O2/c22-17-6-4-15(5-7-17)21(25)24-13-18-12-16-2-1-3-19(20(16)26-18)14-8-10-23-11-9-14/h1-11,18H,12-13H2,(H,24,25)
• InChIKey: ILBJPTZAKVECDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3110957
• LogD (pH = 7.4): 3.3628109
• Log P: 3.3635223
• 摩尔折射率: 96.7608 cm^3
• 极化性: 37.919254 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: 3.74
• LOG S: -5.91
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4