2-(3-methoxyphenyl)-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 576989
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-25-16-9-5-8-14(10-16)19-22-17-11-15(13-6-3-2-4-7-13)12-21-20(24)18(17)23-19/h2-10,15H,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: JUHATEOEPUJMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)-7-phenyl-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3-methoxyphenyl)-7-phenyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.92529
• LogD (pH = 7.4): 2.9252253
• Log P: 2.9293692
• Molar Refractivity: 106.6894 cm^3
• Polarizability: 37.079082 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.57
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3