2-methanesulfonyl-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase ID: 436385
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: S(=O)(=O)(CC(=O)Nc1c(OCCCc2ccccc2)cccc1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C18H21NO4S/c1-24(21,22)14-18(20)19-16-11-5-6-12-17(16)23-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,19,20)
• InChIKey: OQDLHKPCTXBYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-[2-(3-phenylpropoxy)phenyl]acetamide
• Synonyms: 2-(methylsulfonyl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.143827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3678143
• LogD (pH = 7.4): 2.3601604
• Log P: 2.3679128
• Molar Refractivity: 95.0777 cm^3
• Polarizability: 36.948586 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -4.39
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8