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

• ChemBase ID: 439764
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c12nc([nH]c1CCCNC2=O)C(OCCC)C
• Canonical SMILES: CCCOC(c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C12H19N3O2/c1-3-7-17-8(2)11-14-9-5-4-6-13-12(16)10(9)15-11/h8H,3-7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: WYEBTOKUZCCPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.43321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95972145
• LogD (pH = 7.4): 0.9269525
• Log P: 0.9605311
• Molar Refractivity: 65.2186 cm^3
• Polarizability: 24.70238 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: 0.92
• LOG S: -1.71
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4