3-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 778788
• Molecular Formular: C19H21ClN2O5S
• Molecular Mass: 424.89844
• Monoisotopic Mass: 424.08597046
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CC=C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O5S/c1-3-5-22(13-4-6-28(23,24)10-13)9-16-12(2)27-19(21-16)14-7-17-18(8-15(14)20)26-11-25-17/h3,7-8,13H,1,4-6,9-11H2,2H3
• InChIKey: RJHKYWAFZBLHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-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): 1.7130395
• LogD (pH = 7.4): 1.8979986
• Log P: 1.900949
• Molar Refractivity: 115.3246 cm^3
• Polarizability: 42.226784 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.74
• LOG S: -1.43
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 6