4-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 568120
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nc(oc1)C(C)C)c1n(ccn1)CCCn1cncc1
• Canonical SMILES: CC(c1occ(n1)c1nccn1CCCn1cncc1)C
• InChI: InChI=1S/C15H19N5O/c1-12(2)15-18-13(10-21-15)14-17-5-9-20(14)7-3-6-19-8-4-16-11-19/h4-5,8-12H,3,6-7H2,1-2H3
• InChIKey: VVXFBPOTENUEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}-2-isopropyl-1,3-oxazole
• Synonyms: 4-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-isopropyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1463178
• LogD (pH = 7.4): 1.6945739
• Log P: 1.7644373
• Molar Refractivity: 89.7965 cm^3
• Polarizability: 30.625673 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.06
• LOG S: -2.64
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 6