3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}azepan-2-one

• ChemBase ID: 718418
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c2n(C3C(=O)NCCCC3)ccn2)nc(oc1C)c1sccc1
• Canonical SMILES: O=C1NCCCCC1n1ccnc1c1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-11-14(20-17(23-11)13-6-4-10-24-13)15-18-8-9-21(15)12-5-2-3-7-19-16(12)22/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,22)
• InChIKey: IHAWBKOAXKAKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}azepan-2-one
• IUPAC Traditional name: 3-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]imidazol-1-yl}azepan-2-one
• Synonyms: 3-{2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.318179
• LogD (pH = 7.4): 2.3884919
• Log P: 2.3894825
• Molar Refractivity: 111.1805 cm^3
• Polarizability: 35.66208 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.32
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3