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

• ChemBase编号: 564525
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(noc2CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H20N4O3/c1-11-4-5-16-13(8-11)14(9-12(2)22-16)20(26)24-7-6-17-15(10-24)18(23-27-17)19(25)21-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,25)
• InChIKey: NSVWHGYBTSJPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.071689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3490322
• LogD (pH = 7.4): 1.353986
• Log P: 1.3540578
• 摩尔折射率: 101.439 cm^3
• 极化性: 38.36472 Å^3
• 极化表面积: 88.33 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: -0.16
• LOG S: -3.03
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 2