2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N-(2,4-dimethylphenyl)acetamide

• ChemBase ID: 772404
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c([nH]c(n1)CC(=O)Nc1c(cc(cc1)C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C(Cc1nc2c([nH]1)CC(CNC2=O)(C)C)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-11-5-6-13(12(2)7-11)22-16(24)8-15-21-14-9-19(3,4)10-20-18(25)17(14)23-15/h5-7H,8-10H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: VHLVAKMMNVSWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.929869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7816281
• LogD (pH = 7.4): 2.771824
• Log P: 2.7829049
• Molar Refractivity: 98.5722 cm^3
• Polarizability: 36.470425 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.71
• LOG S: -3.15
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3