2-({4-[2-methoxy-5-(propan-2-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}oxy)acetic acid

• ChemBase ID: 723628
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C1(c2cc(ccc2OC)C(C)C)c2c(NC(=O)C1)cc(OCC(=O)O)cc2
• Canonical SMILES: COc1ccc(cc1C1CC(=O)Nc2c1ccc(c2)OCC(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO5/c1-12(2)13-4-7-19(26-3)17(8-13)16-10-20(23)22-18-9-14(5-6-15(16)18)27-11-21(24)25/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: XFQCSUNCZYLKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.238772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1042986
• LogD (pH = 7.4): -0.09327593
• Log P: 3.3450918
• Molar Refractivity: 102.0313 cm^3
• Polarizability: 38.75899 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -4.59
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6