N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 401237
• 分子式: C26H24N4O2S
• 平均质量: 456.55936
• 单一同位素质量: 456.16199703
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)CSc1ncccn1)C
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C26H24N4O2S/c1-16-10-20-13-21(14-29-24(31)15-33-26-27-8-3-9-28-26)32-25(20)22(11-16)18-6-7-23-19(12-18)5-4-17(2)30-23/h3-12,21H,13-15H2,1-2H3,(H,29,31)
• InChIKey: HWOFHCGXTUWAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.012546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.005641
• LogD (pH = 7.4): 4.131621
• Log P: 4.133498
• 摩尔折射率: 130.6005 cm^3
• 极化性: 52.702538 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.69
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6