5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 721177
• 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)c(cc(c3)C)C)C1)C(=O)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)c(no2)C(=O)N
• InChI: InChI=1S/C20H20N4O3/c1-10-6-11(2)17-13(7-10)14(8-12(3)22-17)20(26)24-5-4-16-15(9-24)18(19(21)25)23-27-16/h6-8H,4-5,9H2,1-3H3,(H2,21,25)
• InChIKey: NLZRMIVFFIDKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6388255
• LogD (pH = 7.4): 1.6437594
• Log P: 1.6438031
• 摩尔折射率: 101.5835 cm^3
• 极化性: 38.288925 Å^3
• 极化表面积: 102.32 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: 0.18
• LOG S: -3.32
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 2