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

• ChemBase ID: 690691
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: N1(c2cc3c(C(c4c5OCOc5ccc4)CC(=O)N3)cc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1cccc2c1OCO2
• InChI: InChI=1S/C20H18N2O5/c1-2-22-15-8-14-13(6-17(15)25-9-19(22)24)12(7-18(23)21-14)11-4-3-5-16-20(11)27-10-26-16/h3-6,8,12H,2,7,9-10H2,1H3,(H,21,23)
• InChIKey: QTBGRDKBTFYKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-4-yl)-4-ethyl-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-4-yl)-4-ethyl-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• Synonyms: 9-(1,3-benzodioxol-4-yl)-4-ethyl-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5629176
• LogD (pH = 7.4): 1.5629175
• Log P: 1.5629176
• Molar Refractivity: 97.228 cm^3
• Polarizability: 36.928726 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.6
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2