4-methyl-9-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase ID: 646117
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: N1(c2cc3c(C(c4cn(nc4)CC=C)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1cc1OCC(=O)N(c1c2)C
• InChI: InChI=1S/C18H18N4O3/c1-3-4-22-9-11(8-19-22)12-6-17(23)20-14-7-15-16(5-13(12)14)25-10-18(24)21(15)2/h3,5,7-9,12H,1,4,6,10H2,2H3,(H,20,23)
• InChIKey: RFVDRGFGJBJIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74190885
• LogD (pH = 7.4): 0.7419849
• Log P: 0.741986
• Molar Refractivity: 104.7786 cm^3
• Polarizability: 34.69542 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.55
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3