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

• ChemBase ID: 720743
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)CCCC1OCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCC1CCCO1
• InChI: InChI=1S/C14H21N3O2/c18-14-13-11(6-2-8-15-14)16-12(17-13)7-1-4-10-5-3-9-19-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: SCGALZIAHHIPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93600905
• LogD (pH = 7.4): 0.9470273
• Log P: 0.9482436
• Molar Refractivity: 72.7187 cm^3
• Polarizability: 27.580153 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: -1.91
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4