8-(8-hydroxyquinolin-2-yl)-1-methyl-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione

• ChemBase ID: 410367
• Molecular Formular: C20H15N3O4
• Molecular Mass: 361.3508
• Monoisotopic Mass: 361.10625598
• SMILES: c1(=O)n(c2c(o1)cc1c(C(c3nc4c(O)cccc4cc3)CC(=O)N1)c2)C
• Canonical SMILES: O=C1Nc2cc3oc(=O)n(c3cc2C(C1)c1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C20H15N3O4/c1-23-15-7-11-12(8-18(25)21-14(11)9-17(15)27-20(23)26)13-6-5-10-3-2-4-16(24)19(10)22-13/h2-7,9,12,24H,8H2,1H3,(H,21,25)
• InChIKey: SFQFDKFYAVQBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(8-hydroxyquinolin-2-yl)-1-methyl-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• IUPAC Traditional name: 8-(8-hydroxyquinolin-2-yl)-1-methyl-5H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• Synonyms: 8-(8-hydroxyquinolin-2-yl)-1-methyl-1,5,7,8-tetrahydro[1,3]oxazolo[4,5-g]quinoline-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.322613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1348739
• LogD (pH = 7.4): 2.1385453
• Log P: 2.1438613
• Molar Refractivity: 97.6559 cm^3
• Polarizability: 37.951553 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.73
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 1