9-(8-hydroxyquinolin-2-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 763462
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: N1(c2c(cc3c(C(c4nc5c(O)cccc5cc4)CC(=O)N3)c2)OCC1=O)C
• Canonical SMILES: O=C1Nc2cc3OCC(=O)N(c3cc2C(C1)c1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C21H17N3O4/c1-24-16-7-12-13(14-6-5-11-3-2-4-17(25)21(11)23-14)8-19(26)22-15(12)9-18(16)28-10-20(24)27/h2-7,9,13,25H,8,10H2,1H3,(H,22,26)
• InChIKey: OOQKIOCPMCDDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(8-hydroxyquinolin-2-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-(8-hydroxyquinolin-2-yl)-1-methyl-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-(8-hydroxyquinolin-2-yl)-1-methyl-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.322619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5578611
• LogD (pH = 7.4): 1.5615327
• Log P: 1.5668486
• 摩尔折射率: 102.2168 cm^3
• 极化性: 39.799076 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.95
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 1