4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 688829
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCSCC1)OC
• InChI: InChI=1S/C17H22N2O3S/c1-12-15(11-19-6-8-23-9-7-19)18-17(22-12)14-10-13(20-2)4-5-16(14)21-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: UHUJOMONBHUWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7410421
• LogD (pH = 7.4): 2.0747252
• Log P: 2.2081537
• Molar Refractivity: 103.3257 cm^3
• Polarizability: 36.45203 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -2.96
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5