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

• ChemBase ID: 685513
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O/c1-2-11-5-7-12(8-6-11)10-14-18-13-4-3-9-17-16(20)15(13)19-14/h5-8H,2-4,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: XMDYTWAUDQJSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4727144
• LogD (pH = 7.4): 2.4766655
• Log P: 2.478888
• Molar Refractivity: 79.3628 cm^3
• Polarizability: 29.736486 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: 2.87
• LOG S: -3.61
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3