1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase ID: 518168
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1nc(cn1Cc1cc2c(OCO2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3/c1-2-13-14(20-9-19-13)5-10(1)6-17-7-12(15-16-17)11-3-4-18-8-11/h1-2,5,7,11H,3-4,6,8-9H2
• InChIKey: PEFZRIQOIJUSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(oxolan-3-yl)-1,2,3-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6316482
• LogD (pH = 7.4): 1.6316513
• Log P: 1.6316514
• Molar Refractivity: 82.2851 cm^3
• Polarizability: 27.37443 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.01
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 3