5-[2-(morpholin-4-ylmethyl)phenyl]-2-(pyridin-3-yl)-1,3-benzoxazole

• ChemBase ID: 409082
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: c1(nc2c(o1)ccc(c1c(CN3CCOCC3)cccc1)c2)c1cnccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1ccc2c(c1)nc(o2)c1cccnc1
• InChI: InChI=1S/C23H21N3O2/c1-2-6-20(19(4-1)16-26-10-12-27-13-11-26)17-7-8-22-21(14-17)25-23(28-22)18-5-3-9-24-15-18/h1-9,14-15H,10-13,16H2
• InChIKey: PBIFUJKMGDCEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholin-4-ylmethyl)phenyl]-2-(pyridin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[2-(morpholin-4-ylmethyl)phenyl]-2-(pyridin-3-yl)-1,3-benzoxazole
• Synonyms: 5-[2-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-yl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5711048
• LogD (pH = 7.4): 3.1828208
• Log P: 3.4970849
• Molar Refractivity: 118.4212 cm^3
• Polarizability: 44.96124 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.46
• LOG S: -3.85
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4