1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

• ChemBase ID: 556497
• Molecular Formular: C15H16FN5O2S
• Molecular Mass: 349.3832432
• Monoisotopic Mass: 349.100874
• SMILES: c12c(NC(=O)NCCc3nnc(s3)C)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H16FN5O2S/c1-8-20-21-13(24-8)4-5-17-15(23)18-11-7-10(16)6-9-2-3-12(22)19-14(9)11/h6-7H,2-5H2,1H3,(H,19,22)(H2,17,18,23)
• InChIKey: HALGRPSLGHCHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea
• Synonyms: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.976283
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7199217
• LogD (pH = 7.4): 0.71991384
• Log P: 0.7199248
• Molar Refractivity: 91.2496 cm^3
• Polarizability: 32.291367 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4