N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 393955
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-22-9-8-18-15(22)13(10-6-7-10)21-17(24)14-16(23)20-12-5-3-2-4-11(12)19-14/h2-5,8-10,13H,6-7H2,1H3,(H,20,23)(H,21,24)
• InChIKey: AZXHKJIUFAMBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.917251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99421066
• LogD (pH = 7.4): 1.4856756
• Log P: 1.5006621
• Molar Refractivity: 90.9468 cm^3
• Polarizability: 33.069244 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.12
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4