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

• ChemBase编号: 841886
• 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)c2c(nccc2)SC)sc(cc1)C(=O)C
• Canonical SMILES: CSc1ncccc1C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H19FN2O3S2/c1-12(26)18-5-6-19(30-18)17-10-14(23)8-13-9-15(28-20(13)17)11-25-21(27)16-4-3-7-24-22(16)29-2/h3-8,10,15H,9,11H2,1-2H3,(H,25,27)
• InChIKey: AVRCPTREKYPPKE-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-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.392035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0531487
• LogD (pH = 7.4): 4.0534277
• Log P: 4.053432
• 摩尔折射率: 116.91 cm^3
• 极化性: 45.27092 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -7.27
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5