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

• ChemBase ID: 560353
• Molecular Formular: C18H21ClN2O3S
• Molecular Mass: 380.88894
• Monoisotopic Mass: 380.09614122
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(Cl)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3S/c1-3-8-21(16-7-9-25(22,23)12-16)11-17-13(2)24-18(20-17)14-5-4-6-15(19)10-14/h3-6,10,16H,1,7-9,11-12H2,2H3
• InChIKey: UJVBREZSENMRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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): 2.0864246
• LogD (pH = 7.4): 2.2746997
• Log P: 2.2777154
• Molar Refractivity: 109.5577 cm^3
• Polarizability: 39.686714 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: 2.34
• LOG S: -2.73
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6