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

• ChemBase ID: 416577
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12c(non1)ccc(c2)CN1CC(OCC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCC1OCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H21N3O2/c1-2-4-15(5-3-1)6-8-17-14-22(10-11-23-17)13-16-7-9-18-19(12-16)21-24-20-18/h1-5,7,9,12,17H,6,8,10-11,13-14H2
• InChIKey: CQTZISIQARKHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.12463
• LogD (pH = 7.4): 3.4377878
• Log P: 3.5636349
• Molar Refractivity: 93.3908 cm^3
• Polarizability: 36.8765 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -2.42
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5