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

• ChemBase ID: 640085
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1c(n(nc1c1cc2c(OCO2)cc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O3/c1-17-14(18-4-6-19-7-5-18)15-13(16-17)10-2-3-11-12(8-10)21-9-20-11/h2-3,8H,4-7,9H2,1H3
• InChIKey: KLBFYBFHCCFDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.31314
• LogD (pH = 7.4): 2.313224
• Log P: 2.3132253
• Molar Refractivity: 98.2899 cm^3
• Polarizability: 29.249153 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: 0.25
• LOG S: -1.52
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 2