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

• ChemBase编号: 318082
• 分子式: C21H15F3N2O2
• 平均质量: 384.3512096
• 单一同位素质量: 384.10856239
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3F)c3cnccc3)C2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1)F
• InChI: InChI=1S/C21H15F3N2O2/c22-15-3-4-18(23)17(9-15)21(27)26-11-16-7-14-6-13(8-19(24)20(14)28-16)12-2-1-5-25-10-12/h1-6,8-10,16H,7,11H2,(H,26,27)
• InChIKey: MYDWHDOFKFONGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5900345
• LogD (pH = 7.4): 3.648117
• Log P: 3.648926
• 摩尔折射率: 97.1936 cm^3
• 极化性: 37.301846 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: 3.77
• LOG S: -6.52
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4