6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 825169
• Molecular Formular: C17H18FN3O2S
• Molecular Mass: 347.4071232
• Monoisotopic Mass: 347.11037605
• SMILES: C1(C(=O)N(CCc2c(ncs2)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(CCc1scnc1C)C)F
• InChI: InChI=1S/C17H18FN3O2S/c1-10-15(24-9-19-10)5-6-21(2)17(23)13-8-16(22)20-14-4-3-11(18)7-12(13)14/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,20,22)
• InChIKey: PIDORPFVJVEHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4578837
• LogD (pH = 7.4): 1.4582072
• Log P: 1.4582115
• Molar Refractivity: 91.3198 cm^3
• Polarizability: 33.767212 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4