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

• ChemBase ID: 703424
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)C(OC)(C)C
• Canonical SMILES: COC(c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-17(2,23-3)16-20-13-8-11(9-19-15(22)14(13)21-16)10-4-6-12(18)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: VGUCIISUHNMOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-(2-methoxypropan-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-(2-methoxypropan-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-(1-methoxy-1-methylethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6151268
• LogD (pH = 7.4): 2.6071806
• Log P: 2.6167881
• Molar Refractivity: 90.0307 cm^3
• Polarizability: 34.240696 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: 2.53
• LOG S: -3.79
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3