5-{[benzyl(methyl)amino]methyl}-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 537265
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2noc(c2)CN(Cc2ccccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3O5S/c1-20(8-12-5-3-2-4-6-12)9-13-7-14(19-25-13)17(22)18-15-10-26(23,24)11-16(15)21/h2-7,15-16,21H,8-11H2,1H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: SSJHDEOZGYZZFO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.275586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.91301984
• LogD (pH = 7.4): -0.5341707
• Log P: -0.52638215
• Molar Refractivity: 95.3704 cm^3
• Polarizability: 37.324154 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.35
• LOG S: -2.12
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 6