3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase ID: 395428
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(nc(n1)COCC)Cc1cnccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOCc1nn(c(n1)Cc1cccnc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N4O3/c1-2-24-13-18-21-19(10-14-4-3-7-20-12-14)23(22-18)15-5-6-16-17(11-15)26-9-8-25-16/h3-7,11-12H,2,8-10,13H2,1H3
• InChIKey: YEKKXPSZKLFVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]methyl}pyridine
• Synonyms: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0131388
• LogD (pH = 7.4): 2.1690876
• Log P: 2.1716058
• Molar Refractivity: 97.3833 cm^3
• Polarizability: 37.501324 Å^3
• Polar Surface Area: 71.29 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -2.31
• Polar Surface Area: 71.29 Å^2