5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 628052
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c12c(non1)ccc(c2)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H21N3O3/c1-23-16-4-2-3-14(9-16)10-17-13-22(7-8-24-17)12-15-5-6-18-19(11-15)21-25-20-18/h2-6,9,11,17H,7-8,10,12-13H2,1H3
• InChIKey: HPPVSMIWOKAARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 5-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5505009
• LogD (pH = 7.4): 2.8427691
• Log P: 2.961395
• Molar Refractivity: 95.253 cm^3
• Polarizability: 37.53905 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.51
• LOG S: -1.84
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4