3-(2-fluorophenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 346956
• 分子式: C26H20FN3O2
• 平均质量: 425.4543032
• 单一同位素质量: 425.15395512
• SMILES: c12c(OC(C2)CNC(=O)c2cc(c3c(F)cccc3)ccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)NCC1Oc2c(C1)cc(cc2)c1nccnc1
• InChI: InChI=1S/C26H20FN3O2/c27-23-7-2-1-6-22(23)17-4-3-5-19(12-17)26(31)30-15-21-14-20-13-18(8-9-25(20)32-21)24-16-28-10-11-29-24/h1-13,16,21H,14-15H2,(H,30,31)
• InChIKey: RREBIXHUOBLYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2'-fluoro-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.975045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.178919
• LogD (pH = 7.4): 4.1789255
• Log P: 4.1789255
• 摩尔折射率: 119.3681 cm^3
• 极化性: 47.998985 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -7.32
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5