N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 473936
• 分子式: C27H24FNO5
• 平均质量: 461.4815632
• 单一同位素质量: 461.16385109
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H24FNO5/c1-14-8-17-10-18(12-29-27(32)21-13-33-24-5-3-4-23(31)25(21)24)34-26(17)20(9-14)19-11-16(15(2)30)6-7-22(19)28/h6-9,11,13,18H,3-5,10,12H2,1-2H3,(H,29,32)
• InChIKey: JGQONJDTXIHFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8644814
• LogD (pH = 7.4): 3.8644812
• Log P: 3.8644817
• 摩尔折射率: 125.1753 cm^3
• 极化性: 47.9054 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.95
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5