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

• ChemBase ID: 793667
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: N1(c2c(cc3c(C(c4cc5c(non5)cc4)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1ccc2c(c1)non2
• InChI: InChI=1S/C19H16N4O4/c1-2-23-16-6-12-11(10-3-4-13-15(5-10)22-27-21-13)7-18(24)20-14(12)8-17(16)26-9-19(23)25/h3-6,8,11H,2,7,9H2,1H3,(H,20,24)
• InChIKey: HAPGBMDCRHFFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2897067
• LogD (pH = 7.4): 1.2897065
• Log P: 1.2897067
• Molar Refractivity: 97.5379 cm^3
• Polarizability: 37.089222 Å^3
• Polar Surface Area: 97.56 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: 2.08
• LOG S: -3.63
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 2