N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 747890
• Molecular Formular: C15H13FN4OS
• Molecular Mass: 316.3533232
• Monoisotopic Mass: 316.07941028
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H13FN4OS/c1-2-12-19-20-13(22-12)8-17-15(21)11-7-6-9-4-3-5-10(16)14(9)18-11/h3-7H,2,8H2,1H3,(H,17,21)
• InChIKey: UYHXUAUQZNLDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1300535
• LogD (pH = 7.4): 2.1300552
• Log P: 2.1300554
• Molar Refractivity: 82.1372 cm^3
• Polarizability: 31.430143 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.98
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4