9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase ID: 857429
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: N1(c2c(cc3c(C(c4cc5c(c(c4)OC)OCO5)CC(=O)N3)c2)OCC1=O)C
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1cc1c(c2)OCC(=O)N1C
• InChI: InChI=1S/C20H18N2O6/c1-22-14-5-12-11(10-3-16(25-2)20-17(4-10)27-9-28-20)6-18(23)21-13(12)7-15(14)26-8-19(22)24/h3-5,7,11H,6,8-9H2,1-2H3,(H,21,23)
• InChIKey: WPWCUGICODWMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC Traditional name: 9-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• Synonyms: 9-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0484383
• LogD (pH = 7.4): 1.048438
• Log P: 1.0484383
• Molar Refractivity: 98.9426 cm^3
• Polarizability: 37.643593 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -3.26
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 2