N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 600661
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(C(=O)N(Cc2nc(no2)CCOC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O4/c1-21(10-16-19-14(20-25-16)7-8-24-2)17(23)12-9-15(22)18-13-6-4-3-5-11(12)13/h3-6,9H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: MFULXCIAEPJWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1672148
• LogD (pH = 7.4): 1.1672146
• Log P: 1.1672151
• Molar Refractivity: 93.2269 cm^3
• Polarizability: 33.79521 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -2.95
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 6