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

• ChemBase ID: 334790
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c2c(ocn2)C(C)C)nc(nn1c1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: CC(c1ocnc1c1nc(nn1c1ccc2c(c1)OCO2)C1CC1)C
• InChI: InChI=1S/C18H18N4O3/c1-10(2)16-15(19-8-23-16)18-20-17(11-3-4-11)21-22(18)12-5-6-13-14(7-12)25-9-24-13/h5-8,10-11H,3-4,9H2,1-2H3
• InChIKey: JJOCZPPMUOGGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[5-(propan-2-yl)-1,3-oxazol-4-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-(5-isopropyl-1,3-oxazol-4-yl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-(5-isopropyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6783943
• LogD (pH = 7.4): 3.6783962
• Log P: 3.6783962
• Molar Refractivity: 100.9686 cm^3
• Polarizability: 35.42521 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.97
• LOG S: -4.2
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 4