N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 541275
• 分子式: C24H22FNO5S
• 平均质量: 455.4985832
• 单一同位素质量: 455.12027203
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)COc2c(OC)cccc2)sc(cc1)C(=O)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22FNO5S/c1-14(27)21-7-8-22(32-21)18-11-16(25)9-15-10-17(31-24(15)18)12-26-23(28)13-30-20-6-4-3-5-19(20)29-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: GWUSZRGWDSUVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.150601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5534875
• LogD (pH = 7.4): 3.5534868
• Log P: 3.5534875
• 摩尔折射率: 117.7493 cm^3
• 极化性: 46.526875 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.8
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7