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

• ChemBase ID: 484972
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O4/c1-23-9-13-19-15(24-20-13)6-7-17-16(22)11-8-14(21)18-12-5-3-2-4-10(11)12/h2-5,8H,6-7,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: TZSLEKGNPLLBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93162787
• LogD (pH = 7.4): 0.9316277
• Log P: 0.93162817
• Molar Refractivity: 88.3302 cm^3
• Polarizability: 32.040653 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.72
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 6