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

• ChemBase ID: 569483
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-3-11(2)22-13-8-6-12(7-9-13)16-19-14-5-4-10-18-17(21)15(14)20-16/h6-9,11H,3-5,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: OHJWXRXLNJRLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[4-(sec-butoxy)phenyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-sec-butoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.959583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.725101
• LogD (pH = 7.4): 2.7161357
• Log P: 2.7264977
• Molar Refractivity: 95.8142 cm^3
• Polarizability: 33.081203 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.87
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4