3-({[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 461314
• Molecular Formular: C20H26N2O5S
• Molecular Mass: 406.49584
• Monoisotopic Mass: 406.15624294
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(ccc(c1)OC)OC
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H26N2O5S/c1-5-9-22(15-8-10-28(23,24)13-15)12-18-14(2)27-20(21-18)17-11-16(25-3)6-7-19(17)26-4/h5-7,11,15H,1,8-10,12-13H2,2-4H3
• InChIKey: KWUBJMIPYRUUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-allyl-N-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.172362
• LogD (pH = 7.4): 1.3554153
• Log P: 1.3583283
• Molar Refractivity: 117.6793 cm^3
• Polarizability: 42.86409 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.14
• LOG S: -1.49
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 6