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

• ChemBase ID: 359946
• Molecular Formular: C20H28N2O6S
• Molecular Mass: 424.51112
• Monoisotopic Mass: 424.16680763
• SMILES: c1(nc(c(o1)C)CN(C1(CS(=O)(=O)CC1)C)CCO)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O6S/c1-14-16(12-22(9-10-23)20(2)8-11-29(24,25)13-20)21-19(28-14)15-6-5-7-17(26-3)18(15)27-4/h5-7,23H,8-13H2,1-4H3
• InChIKey: KODPFLGLFJJPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591414
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.19683787
• LogD (pH = 7.4): 0.2089066
• Log P: 0.21755317
• Molar Refractivity: 119.4471 cm^3
• Polarizability: 43.757248 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.01
• LOG S: -1.18
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 6