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

• ChemBase编号: 518719
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCC(=O)N(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCC(=O)N(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H27FN2O4/c1-14-9-17-11-18(13-26-22(29)7-8-23(30)27(3)4)31-24(17)20(10-14)19-12-16(15(2)28)5-6-21(19)25/h5-6,9-10,12,18H,7-8,11,13H2,1-4H3,(H,26,29)
• InChIKey: PYYVUGZNLAGTEL-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}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N'-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.828847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2633615
• LogD (pH = 7.4): 2.2633615
• Log P: 2.2633615
• 摩尔折射率: 116.2001 cm^3
• 极化性: 45.3709 Å^3
• 极化表面积: 75.71 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: 3.31
• LOG S: -5.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7