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

• ChemBase ID: 489393
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O3/c1-20-11-7-8(4-5-10(11)18)13-16-9-3-2-6-15-14(19)12(9)17-13/h4-5,7,18H,2-3,6H2,1H3,(H,15,19)(H,16,17)
• InChIKey: BIKWMPUQYVWBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.832496
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1257145
• LogD (pH = 7.4): 1.1128559
• Log P: 1.127027
• Molar Refractivity: 84.1037 cm^3
• Polarizability: 28.184647 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.86
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2