6-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 679795
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: n1c(noc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C16H18N4O4S/c1-23-9-3-4-12-10(5-9)11(6-14(21)18-12)16(22)17-7-15-19-13(8-25-2)20-24-15/h3-5,11H,6-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: GFYJYTPEVYIHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-methoxy-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.130114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8480825
• LogD (pH = 7.4): 0.8480752
• Log P: 0.8480826
• Molar Refractivity: 95.2682 cm^3
• Polarizability: 35.275505 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: 0.06
• LOG S: -3.2
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6