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

• ChemBase ID: 619281
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2ccc(SC)cc2)COC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-7-15(23-20-12)9-14-10-22-11-17(14)19-18(21)8-13-3-5-16(24-2)6-4-13/h3-7,14,17H,8-11H2,1-2H3,(H,19,21)/t14-,17+/m1/s1
• InChIKey: MUQUFLYEPJSABE-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8748711
• LogD (pH = 7.4): 1.8748764
• Log P: 1.8748765
• Molar Refractivity: 95.6309 cm^3
• Polarizability: 36.62081 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: 1.23
• LOG S: -2.78
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6