7,7-dimethyl-2-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 757451
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-8-4-5-10(19-8)12-16-9-6-14(2,3)7-15-13(18)11(9)17-12/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: YBJCDWITRGHVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-(5-methylfuran-2-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-(5-methyl-2-furyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.52242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5873785
• LogD (pH = 7.4): 1.385321
• Log P: 1.5910453
• Molar Refractivity: 82.0699 cm^3
• Polarizability: 27.379137 Å^3
• Polar Surface Area: 70.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.99
• Polar Surface Area: 70.92 Å^2