N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 466141
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: n1oc(c(c1C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1c(C)noc1C)F
• InChI: InChI=1S/C18H20FN3O3/c1-10-13(11(2)25-22-10)4-3-7-20-18(24)15-9-17(23)21-16-6-5-12(19)8-14(15)16/h5-6,8,15H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: MSURYJTXTDHIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.96
• Polar Surface Area: 84.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.78338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4519244
• LogD (pH = 7.4): 1.4519777
• Log P: 1.4519787
• Molar Refractivity: 92.5129 cm^3
• Polarizability: 33.744373 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5