(E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethene-1-sulfonamide

• ChemBase ID: 442487
• Molecular Formular: C26H28N2O4S
• Molecular Mass: 464.57652
• Monoisotopic Mass: 464.17697839
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCC2COCC2)ccc1)/C=C/c1ccccc1
• Canonical SMILES: O=S(=O)(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N2O4S/c29-33(30,16-13-22-7-2-1-3-8-22)28(19-25-10-4-5-14-27-25)18-23-9-6-11-26(17-23)32-21-24-12-15-31-20-24/h1-11,13-14,16-17,24H,12,15,18-21H2/b16-13+
• InChIKey: VASIUJJBHUIVFO-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethene-1-sulfonamide
• IUPAC Traditional name: (E)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2-phenyl-N-(pyridin-2-ylmethyl)ethenesulfonamide
• Synonyms: (E)-2-phenyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]ethylenesulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4047537
• LogD (pH = 7.4): 3.4212244
• Log P: 3.4214387
• Molar Refractivity: 129.3888 cm^3
• Polarizability: 50.96368 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.56
• LOG S: -4.43
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9