5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 596836
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(C)cccc1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H24N2O5S/c1-4-21(15-8-9-27(23,24)12-15)19(22)17-10-16(26-20-17)11-25-18-13(2)6-5-7-14(18)3/h5-7,10,15H,4,8-9,11-12H2,1-3H3
• InChIKey: ZJEVTVUNYLQWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-dimethylphenoxy)methyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6721712
• LogD (pH = 7.4): 1.6721712
• Log P: 1.6721712
• Molar Refractivity: 102.3351 cm^3
• Polarizability: 39.363976 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.21
• LOG S: -3.55
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6