N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 313264
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1occc1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H18FN3O3/c1-11-9-22-12(2)18(24-11)16-8-14(21)6-13-7-15(27-19(13)16)10-23-20(25)17-4-3-5-26-17/h3-6,8-9,15H,7,10H2,1-2H3,(H,23,25)
• InChIKey: APFLUBJFRGARIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8546709
• LogD (pH = 7.4): 1.8546869
• Log P: 1.8546871
• 摩尔折射率: 95.8058 cm^3
• 极化性: 37.467598 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4