N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 518629
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-2-13-18-19-14(22-13)8-16-15(21)10-7-12(20)17-11-6-4-3-5-9(10)11/h3-7H,2,8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: KQQVVMGJMLDDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9012472
• LogD (pH = 7.4): 0.901248
• Log P: 0.90124923
• Molar Refractivity: 86.3357 cm^3
• Polarizability: 31.198015 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.02
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4