2-phenyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}morpholine

• ChemBase ID: 584410
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(OCC2)c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)C1OCCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H19N5O/c1-2-4-15(5-3-1)17-13-23(10-11-24-17)12-14-6-8-16(9-7-14)18-19-21-22-20-18/h1-9,17H,10-13H2,(H,19,20,21,22)
• InChIKey: SNFRGAZWNFIVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-phenyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}morpholine
• Synonyms: 2-phenyl-4-[4-(2H-tetrazol-5-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.527077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.503167
• LogD (pH = 7.4): 2.920263
• Log P: 2.796264
• Molar Refractivity: 105.3202 cm^3
• Polarizability: 35.94472 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -2.76
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4