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

• ChemBase ID: 744333
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12nc(c3nc(on3)C(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1noc(n1)C(C)C)(C)C
• InChI: InChI=1S/C14H19N5O2/c1-7(2)13-18-11(19-21-13)10-16-8-5-14(3,4)6-15-12(20)9(8)17-10/h7H,5-6H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: BKIPMOAGZGBEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0643864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.089973
• LogD (pH = 7.4): 1.430799
• Log P: 2.1783137
• Molar Refractivity: 99.0624 cm^3
• Polarizability: 28.70971 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.58
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2