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

• ChemBase ID: 790065
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O2/c1-19-10-5-2-4-9(8-10)13-16-11-6-3-7-15-14(18)12(11)17-13/h2,4-5,8H,3,6-7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: NYTCTLDWDQIKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.839592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4294424
• LogD (pH = 7.4): 1.417007
• Log P: 1.4305923
• Molar Refractivity: 82.1228 cm^3
• Polarizability: 27.562302 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.37
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2