2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide

• ChemBase ID: 778727
• Molecular Formular: C16H16FN5O2S
• Molecular Mass: 361.3939432
• Monoisotopic Mass: 361.100874
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C16H16FN5O2S/c1-2-13-20-16(22-21-13)25-8-14(23)18-7-10-5-9-3-4-11(17)6-12(9)19-15(10)24/h3-6H,2,7-8H2,1H3,(H,18,23)(H,19,24)(H,20,21,22)
• InChIKey: RQOHUNFVRLOFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246369
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2871728
• LogD (pH = 7.4): 2.231842
• Log P: 2.2879395
• Molar Refractivity: 96.7202 cm^3
• Polarizability: 34.836174 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.75
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6