4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazole-5-carbonyl]thiomorpholine

• ChemBase ID: 492503
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: c1(C(=O)N2CCSCC2)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)N1CCSCC1
• InChI: InChI=1S/C16H16N2O4S/c19-16(18-3-5-23-6-4-18)15-9-12(17-22-15)7-11-1-2-13-14(8-11)21-10-20-13/h1-2,8-9H,3-7,10H2
• InChIKey: ZUVWOADULKLANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5058867
• LogD (pH = 7.4): 1.505887
• Log P: 1.505887
• Molar Refractivity: 86.6897 cm^3
• Polarizability: 32.742443 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.72
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3