3-(1H-1,3-benzodiazol-2-yl)-N-[2-(propylsulfanyl)phenyl]azetidine-1-carboxamide

• ChemBase ID: 614783
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Nc2c(SCCC)cccc2)C1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4OS/c1-2-11-26-18-10-6-5-9-17(18)23-20(25)24-12-14(13-24)19-21-15-7-3-4-8-16(15)22-19/h3-10,14H,2,11-13H2,1H3,(H,21,22)(H,23,25)
• InChIKey: DOGVUUPOXCZSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[2-(propylsulfanyl)phenyl]azetidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[2-(propylsulfanyl)phenyl]azetidine-1-carboxamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[2-(propylthio)phenyl]azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.641662
• LogD (pH = 7.4): 3.827187
• Log P: 3.830235
• Molar Refractivity: 107.1092 cm^3
• Polarizability: 41.793236 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.22
• LOG S: -4.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5