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

• ChemBase ID: 500927
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-9-18-19-14(22-9)6-7-16-15(21)11-8-13(20)17-12-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,21)(H,17,20)
• InChIKey: WQKFFVRPKGODSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43772283
• LogD (pH = 7.4): 0.4377256
• Log P: 0.4377261
• Molar Refractivity: 86.4082 cm^3
• Polarizability: 31.197515 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: 0.2
• LOG S: -2.97
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4