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

• ChemBase编号: 459428
• 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)Cc1sccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(Cc1cccs1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H22FNO3S/c1-14-8-17-10-18(13-26-23(28)12-19-4-3-7-30-19)29-24(17)21(9-14)20-11-16(15(2)27)5-6-22(20)25/h3-9,11,18H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: OTVIFSMGBYTUIU-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-2-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.625125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5453105
• LogD (pH = 7.4): 4.5453105
• Log P: 4.5453105
• 摩尔折射率: 115.303 cm^3
• 极化性: 45.033283 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: -6.9
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6