N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase ID: 780125
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSc2ccccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c1-12-7-14(22-19-12)8-13-9-21-10-16(13)18-17(20)11-23-15-5-3-2-4-6-15/h2-7,13,16H,8-11H2,1H3,(H,18,20)/t13-,16+/m1/s1
• InChIKey: MPPXEGAWLGKXFC-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylsulfanyl)acetamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4037722
• LogD (pH = 7.4): 1.4037772
• Log P: 1.4037776
• Molar Refractivity: 90.5555 cm^3
• Polarizability: 34.789215 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.77
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6