N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 784756
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4O3/c1-23-13-4-2-3-11-12(7-14(21)20-15(11)13)16(22)18-6-5-10-8-17-9-19-10/h2-4,8-9,12H,5-7H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: KSODPVDQKZKXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.156656
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8661868
• LogD (pH = 7.4): -0.12912
• Log P: -0.077086724
• Molar Refractivity: 85.3525 cm^3
• Polarizability: 32.014534 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: -0.65
• LOG S: -2.25
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5