N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 510919
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H24N4O3/c1-15-4-6-23-20(10-15)21(11-16(2)28-23)26(31)27-14-19-13-18-12-17(5-8-24(18)33-19)22-7-9-25(32-3)30-29-22/h4-12,19H,13-14H2,1-3H3,(H,27,31)
• InChIKey: RJMIGQRNVMVAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.188532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8605065
• LogD (pH = 7.4): 3.866062
• Log P: 3.8661332
• 摩尔折射率: 126.3664 cm^3
• 极化性: 50.075665 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: 4.58
• LOG S: -7.44
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4