4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase ID: 618349
• Molecular Formular: C18H27NO5S
• Molecular Mass: 369.47568
• Monoisotopic Mass: 369.16099397
• SMILES: S1(=O)(=O)CC(N(Cc2cc(c(c(c2)C)OC(=O)C)C)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H27NO5S/c1-13-9-16(10-14(2)17(13)24-15(3)21)11-19(6-7-20)18(4)5-8-25(22,23)12-18/h9-10,20H,5-8,11-12H2,1-4H3
• InChIKey: ORDPZEVXACSZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• Synonyms: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-2,6-dimethylphenyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41775903
• LogD (pH = 7.4): 0.81801367
• Log P: 0.9193046
• Molar Refractivity: 97.297 cm^3
• Polarizability: 38.63572 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -1.91
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7