6-methoxy-2-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 515560
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H17N5O4/c1-24-8-2-3-11-9(6-8)10(7-13(21)17-11)14(22)16-5-4-12-18-15(23)20-19-12/h2-3,6,10H,4-5,7H2,1H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: CJVDDPCLRAVMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554798
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.623445
• LogD (pH = 7.4): -0.6502015
• Log P: -0.6230911
• Molar Refractivity: 84.9138 cm^3
• Polarizability: 31.724413 Å^3
• Polar Surface Area: 120.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.79
• LOG S: -1.4
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 5