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

• ChemBase ID: 614705
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c12nc([nH]c1CCCNC2=O)C1(CCC1)CCC
• Canonical SMILES: CCCC1(CCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H21N3O/c1-2-6-14(7-4-8-14)13-16-10-5-3-9-15-12(18)11(10)17-13/h2-9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: BGANBBQMIQEWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3499093
• LogD (pH = 7.4): 2.3538547
• Log P: 2.3560746
• Molar Refractivity: 70.7019 cm^3
• Polarizability: 26.865534 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.62
• LOG S: -3.24
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3