N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 330842
• 分子式: C25H22N4O3
• 平均质量: 426.46718
• 单一同位素质量: 426.16919058
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1nc2c(cc1)cccc2)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H22N4O3/c1-15-11-17-13-18(32-24(17)19(12-15)21-9-10-23(31-2)29-28-21)14-26-25(30)22-8-7-16-5-3-4-6-20(16)27-22/h3-12,18H,13-14H2,1-2H3,(H,26,30)
• InChIKey: OFTDHMQZLAGXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.98039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.120607
• LogD (pH = 7.4): 4.120613
• Log P: 4.120613
• 摩尔折射率: 121.4029 cm^3
• 极化性: 48.32059 Å^3
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.25
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4