N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide

• ChemBase编号: 398418
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cocc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccoc1)F)C
• InChI: InChI=1S/C20H18FN3O3/c1-11-8-22-12(2)18(24-11)15-3-4-17(21)16-7-14(27-19(15)16)9-23-20(25)13-5-6-26-10-13/h3-6,8,10,14H,7,9H2,1-2H3,(H,23,25)
• InChIKey: UIEFNBFBVVTKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.007479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.934668
• LogD (pH = 7.4): 1.9346857
• Log P: 1.934686
• 摩尔折射率: 95.9283 cm^3
• 极化性: 37.46141 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: 2.75
• LOG S: -5.18
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4