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

• ChemBase ID: 427361
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: c12nc(c3nc(no3)CCOC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCCc1noc(n1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2)6-8-10(12(20)15-7-14)18-11(16-8)13-17-9(19-22-13)4-5-21-3/h4-7H2,1-3H3,(H,15,20)(H,16,18)
• InChIKey: QIBORTLRQFAPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.667759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7684111
• LogD (pH = 7.4): 0.14856929
• Log P: 0.95389277
• Molar Refractivity: 100.888 cm^3
• Polarizability: 29.453321 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.14
• LOG S: -2.69
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4