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

• ChemBase ID: 623843
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc2c(OCCO2)cc1)CC1NCCOC1
• Canonical SMILES: C1OCC(NC1)Cc1nc(nn1c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-2-4-15(5-3-1)21-23-20(12-16-14-26-9-8-22-16)25(24-21)17-6-7-18-19(13-17)28-11-10-27-18/h1-7,13,16,22H,8-12,14H2
• InChIKey: VLSFNHSVXFCWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4767397
• LogD (pH = 7.4): 2.2026386
• Log P: 2.7636878
• Molar Refractivity: 115.9814 cm^3
• Polarizability: 41.718945 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -3.15
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 4