5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}-2-(pyridin-3-yl)-1,3-benzoxazole

• ChemBase ID: 821062
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(nc2c(o1)ccc(c2)C[C@H]1O[C@@H](CN2CCOCC2)CC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)nc(o2)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-17(14-23-7-1)22-24-20-13-16(3-6-21(20)28-22)12-18-4-5-19(27-18)15-25-8-10-26-11-9-25/h1-3,6-7,13-14,18-19H,4-5,8-12,15H2/t18-,19+/m0/s1
• InChIKey: JQDFUFWQHWWMNE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}-2-(pyridin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}-2-(pyridin-3-yl)-1,3-benzoxazole
• Synonyms: 5-{[(2S*,5R*)-5-(morpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}-2-pyridin-3-yl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0987531
• LogD (pH = 7.4): 2.4704695
• Log P: 2.6168768
• Molar Refractivity: 115.9649 cm^3
• Polarizability: 43.00554 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: 2.56
• LOG S: -3.14
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5