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

• ChemBase ID: 615909
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1oc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(o1)C1CC(=O)Nc2c1cc1oc(=O)n(c1c2)C
• InChI: InChI=1S/C18H18N2O4/c1-3-4-10-5-6-15(23-10)12-8-17(21)19-13-9-14-16(7-11(12)13)24-18(22)20(14)2/h5-7,9,12H,3-4,8H2,1-2H3,(H,19,21)
• InChIKey: FUHNBVUITKZMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-(5-propylfuran-2-yl)-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• IUPAC Traditional name: 3-methyl-8-(5-propylfuran-2-yl)-5H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• Synonyms: 3-methyl-8-(5-propyl-2-furyl)-7,8-dihydro[1,3]oxazolo[5,4-g]quinoline-2,6(3H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.308834
• LogD (pH = 7.4): 2.3088338
• Log P: 2.308834
• Molar Refractivity: 88.8942 cm^3
• Polarizability: 33.081005 Å^3
• Polar Surface Area: 71.78 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: 2.53
• LOG S: -3.74
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3