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

• ChemBase ID: 400001
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O2/c1-2-9-21-12-6-3-5-11(10-12)15-18-13-7-4-8-17-16(20)14(13)19-15/h3,5-6,10H,2,4,7-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: WOSOTJFPXNHFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.839372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.308773
• LogD (pH = 7.4): 2.2963307
• Log P: 2.3099227
• Molar Refractivity: 91.3954 cm^3
• Polarizability: 31.243069 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: 2.94
• LOG S: -3.79
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4