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

• ChemBase编号: 574277
• 分子式: C22H21F4NO3
• 平均质量: 423.4006528
• 单一同位素质量: 423.14575642
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCC(F)(F)F)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C22H21F4NO3/c1-12-7-15-9-16(11-27-20(29)5-6-22(24,25)26)30-21(15)18(8-12)17-10-14(13(2)28)3-4-19(17)23/h3-4,7-8,10,16H,5-6,9,11H2,1-2H3,(H,27,29)
• InChIKey: MAJXYYKVERNTBY-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}-4,4,4-trifluorobutanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.450946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.133355
• LogD (pH = 7.4): 4.133352
• Log P: 4.133355
• 摩尔折射率: 103.7024 cm^3
• 极化性: 39.719933 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.76
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6