N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 848168
• 分子式: C23H20FN3O4
• 平均质量: 421.4210032
• 单一同位素质量: 421.14378436
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cc2c(OCO2)cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc2c(c1)OCO2)F)C
• InChI: InChI=1S/C23H20FN3O4/c1-12-9-25-13(2)21(27-12)16-4-5-18(24)17-8-15(31-22(16)17)10-26-23(28)14-3-6-19-20(7-14)30-11-29-19/h3-7,9,15H,8,10-11H2,1-2H3,(H,26,28)
• InChIKey: JRQOPLRLFRHKBI-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4176557
• LogD (pH = 7.4): 2.4176736
• Log P: 2.4176738
• 摩尔折射率: 109.1818 cm^3
• 极化性: 43.057133 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.59
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4