2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 863630
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c1(C(=O)NN2c3c(CCC2)cccc3)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NN1CCCc2c1cccc2
• InChI: InChI=1S/C13H14N4O2/c18-12(10-8-14-13(19)15-10)16-17-7-3-5-9-4-1-2-6-11(9)17/h1-2,4,6,8H,3,5,7H2,(H,16,18)(H2,14,15,19)
• InChIKey: WGRNJWYVVJCBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-1(2H)-quinolinyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.09186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0862442
• LogD (pH = 7.4): 1.0783073
• Log P: 1.0863851
• Molar Refractivity: 80.8686 cm^3
• Polarizability: 26.1639 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.55
• LOG S: -3.7
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 2