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

• ChemBase ID: 431603
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)COc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1ccccc1
• InChI: InChI=1S/C14H15N3O2/c18-14-13-11(7-4-8-15-14)16-12(17-13)9-19-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,18)(H,16,17)
• InChIKey: KHMVLCMPTROZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.492258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2026563
• LogD (pH = 7.4): 1.1739686
• Log P: 1.2034616
• Molar Refractivity: 70.9608 cm^3
• Polarizability: 26.899086 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: 1.46
• LOG S: -2.32
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3