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

• ChemBase ID: 670434
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12C(C(=O)NCCc3nc[nH]c3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O3/c1-23-11-2-3-14-12(6-11)13(7-15(21)20-14)16(22)18-5-4-10-8-17-9-19-10/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: WTHNGIPTEZMFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065834
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86618674
• LogD (pH = 7.4): -0.12911367
• Log P: -0.077086724
• Molar Refractivity: 85.3525 cm^3
• Polarizability: 32.012592 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.34
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5