N,N-dimethyl-5-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 513616
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c2CN(C(=O)c3c4c([nH]c(=O)c3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O4/c1-22(2)19(26)17-13-10-23(8-7-15(13)27-21-17)18(25)12-9-16(24)20-14-6-4-3-5-11(12)14/h3-6,9H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: CWLBJHDVPYMRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(2-oxo-1H-quinoline-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23268811
• LogD (pH = 7.4): 0.23268805
• Log P: 0.2326885
• 摩尔折射率: 100.7459 cm^3
• 极化性: 36.166943 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.65
• LOG S: -1.77
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2