2-({4-[(benzyloxy)methyl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

• ChemBase ID: 573093
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1nc(cn1CC1OCCNC1)COCc1ccccc1
• Canonical SMILES: C1COC(CN1)Cn1nnc(c1)COCc1ccccc1
• InChI: InChI=1S/C15H20N4O2/c1-2-4-13(5-3-1)11-20-12-14-9-19(18-17-14)10-15-8-16-6-7-21-15/h1-5,9,15-16H,6-8,10-12H2
• InChIKey: QZSPVNGJLCSLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 30.843885 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.599281
• LogD (pH = 7.4): 0.08519955
• Log P: 1.178815
• Molar Refractivity: 90.445 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -0.5