N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 851408
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(C(=O)N(CC(=O)c2ccc(cc2)O)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H20N2O5/c1-22(11-18(24)12-3-5-13(23)6-4-12)20(26)16-10-19(25)21-17-8-7-14(27-2)9-15(16)17/h3-9,16,23H,10-11H2,1-2H3,(H,21,25)
• InChIKey: YMDAIPDLVDQFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.729249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1482215
• LogD (pH = 7.4): 0.9852275
• Log P: 1.1507586
• Molar Refractivity: 100.3872 cm^3
• Polarizability: 37.693203 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.38
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5