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

• ChemBase编号: 527373
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C(C)(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C23H26FNO3/c1-13-8-16-10-17(12-25-22(27)23(3,4)5)28-21(16)19(9-13)18-11-15(14(2)26)6-7-20(18)24/h6-9,11,17H,10,12H2,1-5H3,(H,25,27)
• InChIKey: CXWXYMLRDQMPJO-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}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.794741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5976253
• LogD (pH = 7.4): 4.5976257
• Log P: 4.5976257
• 摩尔折射率: 107.3936 cm^3
• 极化性: 42.310635 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: 4.51
• LOG S: -5.74
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5