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

• ChemBase ID: 562167
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: c12nc(c3nc(on3)COC)[nH]c1CCCNC2=O
• Canonical SMILES: COCc1onc(n1)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C11H13N5O3/c1-18-5-7-14-10(16-19-7)9-13-6-3-2-4-12-11(17)8(6)15-9/h2-5H2,1H3,(H,12,17)(H,13,15)
• InChIKey: FTDSJCNRIIROQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0534625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14223643
• LogD (pH = 7.4): -0.80165
• Log P: -0.05194148
• Molar Refractivity: 87.4447 cm^3
• Polarizability: 24.063684 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.66
• LOG S: -2.53
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 3