2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 433882
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1(c(nc(n1)CC(=O)N)COc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COc1ccccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H18N4O4/c20-17(24)11-18-21-19(12-27-14-4-2-1-3-5-14)23(22-18)13-6-7-15-16(10-13)26-9-8-25-15/h1-7,10H,8-9,11-12H2,(H2,20,24)
• InChIKey: VCPNPVYKYRDNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086249
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.007724
• LogD (pH = 7.4): 2.0077264
• Log P: 2.0077264
• Molar Refractivity: 97.7447 cm^3
• Polarizability: 37.847504 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6