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

• ChemBase ID: 624424
• Molecular Formular: C20H17FN4O3
• Molecular Mass: 380.3723832
• Monoisotopic Mass: 380.12846864
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1ncc2c(c1=O)cccc2)F
• InChI: InChI=1S/C20H17FN4O3/c21-13-5-6-17-15(9-13)16(10-18(26)24-17)19(27)22-7-8-25-20(28)14-4-2-1-3-12(14)11-23-25/h1-6,9,11,16H,7-8,10H2,(H,22,27)(H,24,26)
• InChIKey: OUTVOLMVQHUGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.795189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3408388
• LogD (pH = 7.4): 1.3408387
• Log P: 1.3408388
• Molar Refractivity: 102.4663 cm^3
• Polarizability: 37.047684 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.6
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4