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

• ChemBase编号: 365440
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1c(occ1)C)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccoc1C)F)C
• InChI: InChI=1S/C21H20FN3O3/c1-11-9-23-12(2)19(25-11)16-4-5-18(22)17-8-14(28-20(16)17)10-24-21(26)15-6-7-27-13(15)3/h4-7,9,14H,8,10H2,1-3H3,(H,24,26)
• InChIKey: QHLDAQOOBDVGNK-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}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.452198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1342294
• LogD (pH = 7.4): 2.134247
• Log P: 2.1342473
• 摩尔折射率: 101.078 cm^3
• 极化性: 39.22348 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: 2.91
• LOG S: -5.77
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4