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

• ChemBase ID: 588810
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c12nc([nH]c1CCCNC2=O)C(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C11H16N4O2/c1-6(10(16)12-2)9-14-7-4-3-5-13-11(17)8(7)15-9/h6H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)
• InChIKey: KOLIBDPWRFBZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8704996
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.46408784
• LogD (pH = 7.4): -0.57045895
• Log P: -0.4614938
• Molar Refractivity: 62.6362 cm^3
• Polarizability: 23.418293 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.37
• LOG S: -1.06
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 2