4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}thiomorpholine

• ChemBase ID: 340752
• Molecular Formular: C16H16N2O5S
• Molecular Mass: 348.37364
• Monoisotopic Mass: 348.07799262
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCSCC1
• InChI: InChI=1S/C16H16N2O5S/c19-16(18-3-5-24-6-4-18)12-8-21-15(17-12)9-20-11-1-2-13-14(7-11)23-10-22-13/h1-2,7-8H,3-6,9-10H2
• InChIKey: LODGDXRXKZCHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2233405
• LogD (pH = 7.4): 1.2233405
• Log P: 1.2233405
• Molar Refractivity: 86.797 cm^3
• Polarizability: 33.534336 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.08
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4