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

• ChemBase ID: 397101
• Molecular Formular: C18H20F2N2O3S
• Molecular Mass: 382.4248064
• Monoisotopic Mass: 382.11626995
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(ccc(c1)F)F
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C18H20F2N2O3S/c1-3-7-22(14-6-8-26(23,24)11-14)10-17-12(2)25-18(21-17)15-9-13(19)4-5-16(15)20/h3-5,9,14H,1,6-8,10-11H2,2H3
• InChIKey: GVMRSBGEQPKFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2,5-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7755132
• LogD (pH = 7.4): 1.9562078
• Log P: 1.9590747
• Molar Refractivity: 105.1857 cm^3
• Polarizability: 37.221043 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.46
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6