1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 352700
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c2n(ncn2)Cc2cc3c(OCO3)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)c1ncnn1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H18N4O3/c1-11(2)5-13-7-16(24-20-13)17-18-9-19-21(17)8-12-3-4-14-15(6-12)23-10-22-14/h3-4,6-7,9,11H,5,8,10H2,1-2H3
• InChIKey: KZPDNYVPWZZANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-5-(3-isobutylisoxazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.935099
• LogD (pH = 7.4): 2.9351034
• Log P: 2.9351034
• Molar Refractivity: 109.3041 cm^3
• Polarizability: 33.655106 Å^3
• Polar Surface Area: 75.2 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: 2.75
• LOG S: -3.93
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 5