N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 825182
• 分子式: C24H22FNO4S
• 平均质量: 439.4991832
• 单一同位素质量: 439.12535741
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C(c2ccccc2)OC)sc(cc1)C(=O)C
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO4S/c1-14(27)20-8-9-21(31-20)19-12-17(25)10-16-11-18(30-22(16)19)13-26-24(28)23(29-2)15-6-4-3-5-7-15/h3-10,12,18,23H,11,13H2,1-2H3,(H,26,28)
• InChIKey: ULPYOBNDGLAKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxy-2-phenylacetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.9833145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.956563
• LogD (pH = 7.4): 3.956562
• Log P: 3.956563
• 摩尔折射率: 116.1353 cm^3
• 极化性: 45.837177 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.14
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6