N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 679546
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1cc(=O)[nH]c2c1cccc2)O
• InChI: InChI=1S/C20H20N2O5/c1-26-14-5-4-6-15(9-14)27-12-13(23)11-21-20(25)17-10-19(24)22-18-8-3-2-7-16(17)18/h2-10,13,23H,11-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: KVKXWCPBFNOBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286221
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.361006
• LogD (pH = 7.4): 1.3610059
• Log P: 1.3610064
• Molar Refractivity: 100.9752 cm^3
• Polarizability: 38.150307 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -2.98
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 7