4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 528144
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12c(C(c3oc(cc3)CC)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H17NO3/c1-3-10-4-5-15(20-10)12-7-16(19)17-13-8-14(18)9(2)6-11(12)13/h4-6,8,12,18H,3,7H2,1-2H3,(H,17,19)
• InChIKey: VOUBGRMDAUVVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(5-ethyl-2-furyl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.53386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8516347
• LogD (pH = 7.4): 2.8485136
• Log P: 2.8516746
• Molar Refractivity: 77.9932 cm^3
• Polarizability: 28.755009 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -3.6
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2