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

• ChemBase编号: 756801
• 分子式: C25H24FN3O4
• 平均质量: 449.4741632
• 单一同位素质量: 449.17508448
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H24FN3O4/c1-14-11-27-15(2)24(29-14)18-8-19-9-21(33-25(19)22(26)10-18)12-28-23(31)13-32-20-6-4-17(5-7-20)16(3)30/h4-8,10-11,21H,9,12-13H2,1-3H3,(H,28,31)
• InChIKey: PETTTWWWZFKLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(4-acetylphenoxy)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.115483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0147872
• LogD (pH = 7.4): 2.014816
• Log P: 2.0148172
• 摩尔折射率: 119.1093 cm^3
• 极化性: 47.044106 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.62
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7