3-(ethanesulfinyl)-N-[2-(3-phenylpropoxy)phenyl]propanamide

• ChemBase ID: 515860
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: N(C(=O)CCS(=O)CC)c1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: CCS(=O)CCC(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C20H25NO3S/c1-2-25(23)16-14-20(22)21-18-12-6-7-13-19(18)24-15-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16H2,1H3,(H,21,22)
• InChIKey: HINRLFKOISGYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethanesulfinyl)-N-[2-(3-phenylpropoxy)phenyl]propanamide
• IUPAC Traditional name: 3-(ethanesulfinyl)-N-[2-(3-phenylpropoxy)phenyl]propanamide
• Synonyms: 3-(ethylsulfinyl)-N-[2-(3-phenylpropoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.472602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7026503
• LogD (pH = 7.4): 2.702647
• Log P: 2.7026503
• Molar Refractivity: 104.9115 cm^3
• Polarizability: 40.067383 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.17
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 10