8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione

• ChemBase ID: 675103
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: n1(nc(cc1C)C)c1cc(C2c3c(NC(=O)C2)cc2c(n(c(=O)o2)C)c3)ccc1
• Canonical SMILES: O=C1Nc2cc3oc(=O)n(c3cc2C(C1)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H20N4O3/c1-12-7-13(2)26(24-12)15-6-4-5-14(8-15)16-10-21(27)23-18-11-20-19(9-17(16)18)25(3)22(28)29-20/h4-9,11,16H,10H2,1-3H3,(H,23,27)
• InChIKey: KSMGMOJDSUHFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• IUPAC Traditional name: 8-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-5H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• Synonyms: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-1,5,7,8-tetrahydro[1,3]oxazolo[4,5-g]quinoline-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5753245
• LogD (pH = 7.4): 2.5766218
• Log P: 2.5766387
• Molar Refractivity: 110.2545 cm^3
• Polarizability: 41.330055 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -4.07
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2