2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3S,4R)-4-methoxyoxolan-3-yl]acetamide

• ChemBase ID: 676488
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: N([C@@H]1[C@H](COC1)OC)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H18ClNO3S/c1-18-13-7-19-6-12(13)16-14(17)9-20-8-10-4-2-3-5-11(10)15/h2-5,12-13H,6-9H2,1H3,(H,16,17)/t12-,13-/m0/s1
• InChIKey: PFWGZWMAWOOYGS-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3S,4R)-4-methoxyoxolan-3-yl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(3S,4R)-4-methoxyoxolan-3-yl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8857603
• LogD (pH = 7.4): 1.8857561
• Log P: 1.8857604
• Molar Refractivity: 80.7678 cm^3
• Polarizability: 31.895174 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.03
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6