2-{[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

• ChemBase ID: 828184
• Molecular Formular: C18H16ClNO6
• Molecular Mass: 377.77574
• Monoisotopic Mass: 377.06661492
• SMILES: c12NC(=O)CC(c3cc(c(c(c3)OC)O)Cl)c1ccc(c2)OCC(=O)O
• Canonical SMILES: COc1cc(cc(c1O)Cl)C1CC(=O)Nc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C18H16ClNO6/c1-25-15-5-9(4-13(19)18(15)24)12-7-16(21)20-14-6-10(2-3-11(12)14)26-8-17(22)23/h2-6,12,24H,7-8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: YIWCKBMGQSKOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy}acetic acid
• Synonyms: {[4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2610896
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18040372
• LogD (pH = 7.4): -1.0675298
• Log P: 2.400562
• Molar Refractivity: 94.6262 cm^3
• Polarizability: 35.923115 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5