N-butyl-3-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 391264
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CC(C1)c1cnccc1)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c1-2-3-10-21-19(23)15-6-4-8-18(11-15)26(24,25)22-13-17(14-22)16-7-5-9-20-12-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H,21,23)
• InChIKey: JHYCYHQNIZTATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{[3-(pyridin-3-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-butyl-3-[3-(pyridin-3-yl)azetidin-1-ylsulfonyl]benzamide
• Synonyms: N-butyl-3-[(3-pyridin-3-ylazetidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6241845
• LogD (pH = 7.4): 1.707531
• Log P: 1.708734
• Molar Refractivity: 101.1089 cm^3
• Polarizability: 39.29988 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.42
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6