14-(2-hydroxy-6-methoxyquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 640672
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C21H18N4O3/c1-28-13-5-6-16-12(8-13)9-15(21(27)24-16)14-10-19(26)22-11-17-20(14)25-7-3-2-4-18(25)23-17/h2-9,14H,10-11H2,1H3,(H,22,26)(H,24,27)
• InChIKey: HZTKSQITNMZNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-hydroxy-6-methoxyquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-hydroxy-6-methoxyquinolin-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-hydroxy-6-methoxyquinolin-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 11.429714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2897028
• LogD (pH = 7.4): 1.6378717
• Log P: 1.645045
• 摩尔折射率: 103.8733 cm^3
• 极化性: 40.449802 Å^3
• 极化表面积: 88.75 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: 2
• Log P: 1.72
• LOG S: -4.51
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 2