5-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 569102
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2c(on1)CCN(C2)Cc1nc2c(c(c1)O)cc(cc2)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C20H22N4O3/c1-12-4-5-16-14(8-12)17(25)9-13(21-16)10-24-7-6-18-15(11-24)19(22-27-18)20(26)23(2)3/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,21,25)
• InChIKey: QQUYQUWYRWWYIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.246288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5013019
• LogD (pH = 7.4): 1.7562709
• Log P: 1.8676746
• 摩尔折射率: 102.8738 cm^3
• 极化性: 39.489426 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.41
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3