2-{[4-(3-methyl-1-benzofuran-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

• ChemBase ID: 668955
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c1(oc2c(c1C)cccc2)C1c2c(NC(=O)C1)cc(OCC(=O)O)cc2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)NC(=O)CC2c1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H17NO5/c1-11-13-4-2-3-5-17(13)26-20(11)15-9-18(22)21-16-8-12(6-7-14(15)16)25-10-19(23)24/h2-8,15H,9-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: YRLSRBFPNRUQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6617901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93663055
• LogD (pH = 7.4): -0.54811996
• Log P: 2.7723463
• Molar Refractivity: 95.2141 cm^3
• Polarizability: 36.923473 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -4.52
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4