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

• ChemBase ID: 393362
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CCO)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H26N2O5S/c1-15-20(13-24(10-11-25)16-9-12-30(26,27)14-16)23-22(29-15)19-7-8-21(28-2)18-6-4-3-5-17(18)19/h3-8,16,25H,9-14H2,1-2H3
• InChIKey: MGWQNBVBINQJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591887
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8047934
• LogD (pH = 7.4): 1.0792165
• Log P: 1.0841246
• Molar Refractivity: 124.7959 cm^3
• Polarizability: 46.850266 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -4.22
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 6