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

• ChemBase ID: 634485
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(n(nc1c1cc2c(OCCO2)cc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18N4O3/c1-18-15(19-4-6-20-7-5-19)16-14(17-18)11-2-3-12-13(10-11)22-9-8-21-12/h2-3,10H,4-9H2,1H3
• InChIKey: FNCCBKUOLYBJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.060347
• LogD (pH = 7.4): 2.0604315
• Log P: 2.0604327
• Molar Refractivity: 103.4804 cm^3
• Polarizability: 31.085083 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.27
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 2