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

• ChemBase编号: 341060
• 分子式: C24H21FN2O4
• 平均质量: 420.4329432
• 单一同位素质量: 420.14853538
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C24H21FN2O4/c1-15(28)16-2-4-18(5-3-16)30-14-23(29)27-13-19-12-21-22(25)7-6-20(24(21)31-19)17-8-10-26-11-9-17/h2-11,19H,12-14H2,1H3,(H,27,29)
• InChIKey: NPOLXGWWOBCUKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5258288
• LogD (pH = 7.4): 2.583104
• Log P: 2.5838988
• 摩尔折射率: 112.4552 cm^3
• 极化性: 44.395603 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.28
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7