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

• ChemBase编号: 655103
• 分子式: C23H19N5O4
• 平均质量: 429.42806
• 单一同位素质量: 429.14370411
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C23H19N5O4/c1-31-20-9-7-17(27-28-20)13-6-8-19-14(10-13)11-15(32-19)12-24-22(29)21-16-4-2-3-5-18(16)25-23(30)26-21/h2-10,15H,11-12H2,1H3,(H,24,29)(H,25,26,30)
• InChIKey: AVVVSPKMEVIEPK-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-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.066214
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.406942
• LogD (pH = 7.4): 2.4060762
• Log P: 2.4069653
• 摩尔折射率: 118.2507 cm^3
• 极化性: 44.995285 Å^3
• 极化表面积: 114.8 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: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.68
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 4