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

• ChemBase编号: 832510
• 分子式: C22H19FN2O3S2
• 平均质量: 442.5262632
• 单一同位素质量: 442.0821127
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CSc2ncccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CSc1ccccn1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H19FN2O3S2/c1-13(26)18-5-6-19(30-18)17-10-15(23)8-14-9-16(28-22(14)17)11-25-20(27)12-29-21-4-2-3-7-24-21/h2-8,10,16H,9,11-12H2,1H3,(H,25,27)
• InChIKey: GKGMPOTVGPBTBU-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.083493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5596504
• LogD (pH = 7.4): 3.5624623
• Log P: 3.5624983
• 摩尔折射率: 115.886 cm^3
• 极化性: 45.47993 Å^3
• 极化表面积: 68.29 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: 4.2
• LOG S: -6.69
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7