6-fluoro-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 340003
• Molecular Formular: C19H16FN5O3
• Molecular Mass: 381.3604432
• Monoisotopic Mass: 381.12371762
• SMILES: n1c(noc1CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C)c1cnccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1onc(n1)c1cccnc1)C)F
• InChI: InChI=1S/C19H16FN5O3/c1-25(10-17-23-18(24-28-17)11-3-2-6-21-9-11)19(27)14-8-16(26)22-15-5-4-12(20)7-13(14)15/h2-7,9,14H,8,10H2,1H3,(H,22,26)
• InChIKey: UAULTAWMWIEAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.478796
• LogD (pH = 7.4): 1.4844985
• Log P: 1.4845718
• Molar Refractivity: 110.0677 cm^3
• Polarizability: 36.889294 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -3.29
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4