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

• ChemBase ID: 737494
• Molecular Formular: C19H16N4O3S
• Molecular Mass: 380.42034
• Monoisotopic Mass: 380.09431139
• SMILES: c1(c2nsnc2ccc1)C1c2c(cc3N(C(=O)COc3c2)CC)NC(=O)C1
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1cccc2c1nsn2
• InChI: InChI=1S/C19H16N4O3S/c1-2-23-15-8-14-12(6-16(15)26-9-18(23)25)11(7-17(24)20-14)10-4-3-5-13-19(10)22-27-21-13/h3-6,8,11H,2,7,9H2,1H3,(H,20,24)
• InChIKey: MCDMPIMHTLPBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,1,3-benzothiadiazol-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-(2,1,3-benzothiadiazol-4-yl)-4-ethyl-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• Synonyms: 9-(2,1,3-benzothiadiazol-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: 13.963054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.083313
• LogD (pH = 7.4): 2.083313
• Log P: 2.0833132
• Molar Refractivity: 101.9435 cm^3
• Polarizability: 38.90526 Å^3
• Polar Surface Area: 84.42 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: 2.3
• LOG S: -3.94
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2