5-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-3-propyl-1,2-oxazole

• ChemBase ID: 536167
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(c2n(ccn2)C)n(Cc2onc(c2)CCC)ccn1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C14H17N5O/c1-3-4-11-9-12(20-17-11)10-19-8-6-16-14(19)13-15-5-7-18(13)2/h5-9H,3-4,10H2,1-2H3
• InChIKey: LUNKUPSQKZBXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-3-propyl-1,2-oxazole
• IUPAC Traditional name: 5-{[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl}-3-propyl-1,2-oxazole
• Synonyms: 1-methyl-1'-[(3-propylisoxazol-5-yl)methyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7520695
• LogD (pH = 7.4): 1.8696995
• Log P: 1.8714674
• Molar Refractivity: 96.5795 cm^3
• Polarizability: 28.11499 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.76
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 5