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

• ChemBase编号: 376763
• 分子式: C24H22FNO3S
• 平均质量: 423.4997832
• 单一同位素质量: 423.13044279
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1cscc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(Cc1cscc1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H22FNO3S/c1-14-7-18-10-19(12-26-23(28)9-16-5-6-30-13-16)29-24(18)21(8-14)20-11-17(15(2)27)3-4-22(20)25/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,26,28)
• InChIKey: MLKKUSBXMDAQTA-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.647018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.412871
• LogD (pH = 7.4): 4.412871
• Log P: 4.412871
• 摩尔折射率: 115.5189 cm^3
• 极化性: 45.031147 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.87
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6