N-(1,1-dioxo-1λ6-thian-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase ID: 617344
• Molecular Formular: C21H25NO4S
• Molecular Mass: 387.4925
• Monoisotopic Mass: 387.15042929
• SMILES: S1(=O)(=O)CCC(NC(=O)CC(c2ccc(cc2)OC)c2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C21H25NO4S/c1-26-19-9-7-17(8-10-19)20(16-5-3-2-4-6-16)15-21(23)22-18-11-13-27(24,25)14-12-18/h2-10,18,20H,11-15H2,1H3,(H,22,23)
• InChIKey: KDYJKHMEAALINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.53

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.289633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5754913
• LogD (pH = 7.4): 1.5754914
• Log P: 1.5754914
• Molar Refractivity: 105.6223 cm^3
• Polarizability: 41.823566 Å^3
• Polar Surface Area: 72.47 Å^2