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

• ChemBase ID: 657685
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(nc(n1)C1COCC1)c1cc2c(OCO2)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc2c(c1)OCO2)C1COCC1
• InChI: InChI=1S/C20H19N3O4/c1-24-16-5-3-2-4-15(16)23-20(21-19(22-23)14-8-9-25-11-14)13-6-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: QWAUGSSXNJZAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4090226
• LogD (pH = 7.4): 3.4090416
• Log P: 3.409042
• Molar Refractivity: 109.5456 cm^3
• Polarizability: 39.024475 Å^3
• Polar Surface Area: 67.63 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: 3.12
• LOG S: -4.53
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 4