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

• ChemBase编号: 590572
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C22H24FNO3/c1-12(2)22(26)24-11-17-9-16-7-13(3)8-19(21(16)27-17)18-10-15(14(4)25)5-6-20(18)23/h5-8,10,12,17H,9,11H2,1-4H3,(H,24,26)
• InChIKey: LTGFURDKHNXTJQ-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}-2-methylpropanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.788428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.041611
• LogD (pH = 7.4): 4.041611
• Log P: 4.041611
• 摩尔折射率: 102.8926 cm^3
• 极化性: 40.46883 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.45
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4