(2R,6S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine

• ChemBase ID: 827476
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O6/c1-11-6-20(7-12(2)26-11)18(21)14-8-23-17(19-14)9-22-13-3-4-15-16(5-13)25-10-24-15/h3-5,8,11-12H,6-7,9-10H2,1-2H3/t11-,12+
• InChIKey: VAYCCBLEBGJXDZ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4768313
• LogD (pH = 7.4): 1.4768313
• Log P: 1.4768313
• Molar Refractivity: 89.349 cm^3
• Polarizability: 34.861588 Å^3
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.06
• LOG S: -3.09
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 4