N-{5-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide

• ChemBase ID: 353226
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(n(c2c(n1)cccc2)c1cnc(NS(=O)(=O)C)cc1)CCCO
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(nc1)NS(=O)(=O)C)cccc2
• InChI: InChI=1S/C16H18N4O3S/c1-24(22,23)19-15-9-8-12(11-17-15)20-14-6-3-2-5-13(14)18-16(20)7-4-10-21/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,17,19)
• InChIKey: ABSZHPKNURAEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{5-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• Synonyms: N-{5-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]pyridin-2-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.519821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.352287
• LogD (pH = 7.4): 0.6866213
• Log P: 0.72255343
• Molar Refractivity: 100.3992 cm^3
• Polarizability: 37.226994 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.48
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5