N-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

• ChemBase ID: 547613
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c1(n(c2ccc(NS(=O)(=O)C)cc2)ccn1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N3O4S/c1-26(22,23)20-14-3-5-15(6-4-14)21-9-8-19-18(21)13-2-7-16-17(12-13)25-11-10-24-16/h2-9,12,20H,10-11H2,1H3
• InChIKey: KAYGVEDQSIYITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]phenyl}methanesulfonamide
• Synonyms: N-{4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.402646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2169406
• LogD (pH = 7.4): 1.6365961
• Log P: 1.6474522
• Molar Refractivity: 116.7486 cm^3
• Polarizability: 39.128834 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -4.74
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3