5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide

• ChemBase ID: 507600
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H18N4O3/c1-15(2)6-8-11(14(21)17-7-15)19-12(18-8)9-4-5-10(22-9)13(20)16-3/h4-5H,6-7H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: AVOKXFLMAMLMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-N-methylfuran-2-carboxamide
• Synonyms: 5-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3427653
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.38031915
• LogD (pH = 7.4): 0.1120381
• Log P: 0.38580137
• Molar Refractivity: 90.7728 cm^3
• Polarizability: 30.346071 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.39
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 2