7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 671849
• Molecular Formular: C18H20FN5O3
• Molecular Mass: 373.3815032
• Monoisotopic Mass: 373.15501775
• SMILES: c1(C(=O)NC(c2n(cnn2)CCCOC)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C
• InChI: InChI=1S/C18H20FN5O3/c1-11(17-23-20-10-24(17)6-3-7-27-2)21-18(26)14-9-16(25)22-15-8-12(19)4-5-13(14)15/h4-5,8-11H,3,6-7H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: AJXQMTBQSCGRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: 7-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.207631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17169563
• LogD (pH = 7.4): 0.17179988
• Log P: 0.17180736
• Molar Refractivity: 100.6238 cm^3
• Polarizability: 36.153885 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.31
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7