6-butyl-2-methyl-2H,3H,4H,5H,6H-[1,4]oxazino[3,2-c]quinoline-3,5-dione

• ChemBase ID: 183787
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(c3c(n(c1=O)CCCC)cccc3)OC(C(=O)N2)C
• Canonical SMILES: CCCCn1c(=O)c2NC(=O)C(Oc2c2c1cccc2)C
• InChI: InChI=1S/C16H18N2O3/c1-3-4-9-18-12-8-6-5-7-11(12)14-13(16(18)20)17-15(19)10(2)21-14/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
• InChIKey: RBMLWCZBHXFNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-methyl-2H,3H,4H,5H,6H-[1,4]oxazino[3,2-c]quinoline-3,5-dione
• IUPAC Traditional name: 6-butyl-2-methyl-2H,4H-[1,4]oxazino[3,2-c]quinoline-3,5-dione

Database IDs

• PubChem SID: 164239697
• PubChem CID: 3821451

CALCULATED PROPERTIES

• Acid pKa: 11.124702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3493216
• LogD (pH = 7.4): 1.34925
• Log P: 1.3493226
• Molar Refractivity: 79.9157 cm^3
• Polarizability: 30.213137 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds