N-[(3S,4R)-4-methoxyoxolan-3-yl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase ID: 760210
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: N([C@@H]1[C@H](COC1)OC)C(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C16H22N2O4S/c1-21-13-10-22-9-12(13)18-16(20)8-7-15(19)17-11-5-3-4-6-14(11)23-2/h3-6,12-13H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t12-,13-/m0/s1
• InChIKey: RNYGBSZTPBMSJA-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC Traditional name: N-[(3S,4R)-4-methoxyoxolan-3-yl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• Synonyms: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-N'-[2-(methylthio)phenyl]succinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.85886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9348276
• LogD (pH = 7.4): 0.9348263
• Log P: 0.9348277
• Molar Refractivity: 90.7505 cm^3
• Polarizability: 34.886665 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.0
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7