5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 314869
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(n(Cc2noc(c2)C2CC2)ccn1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H17N3O4/c1-22-15-6-12(7-16-17(15)24-10-23-16)18-19-4-5-21(18)9-13-8-14(25-20-13)11-2-3-11/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: DWGVFHUYAKBPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 5-cyclopropyl-3-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 5-cyclopropyl-3-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8165323
• LogD (pH = 7.4): 2.3451254
• Log P: 2.3626053
• Molar Refractivity: 99.1167 cm^3
• Polarizability: 34.47738 Å^3
• Polar Surface Area: 71.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -3.4
• Polar Surface Area: 71.54 Å^2
• Rotatable Bonds: 5