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

• ChemBase ID: 748539
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(c2n(ccn2)CCCn2cncc2)cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C18H17N5O/c1-2-5-15(6-3-1)16-13-17(24-21-16)18-20-8-12-23(18)10-4-9-22-11-7-19-14-22/h1-3,5-8,11-14H,4,9-10H2
• InChIKey: NMNHSRAAQPZYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 5-{1-[3-(imidazol-1-yl)propyl]imidazol-2-yl}-3-phenyl-1,2-oxazole
• Synonyms: 5-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-3-phenylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8118675
• LogD (pH = 7.4): 2.3185017
• Log P: 2.387731
• Molar Refractivity: 101.9007 cm^3
• Polarizability: 36.147804 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: 0.86
• LOG S: -2.26
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 6