N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 478595
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C19H25N3O4S/c1-13-6-7-14(2)18(9-13)27(24,25)22-8-4-5-16(12-22)11-20-19(23)17-10-15(3)26-21-17/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,20,23)
• InChIKey: HRGKALXDFPNVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-({1-[(2,5-dimethylphenyl)sulfonyl]-3-piperidinyl}methyl)-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3897848
• LogD (pH = 7.4): 2.3897812
• Log P: 2.3897848
• Molar Refractivity: 104.5267 cm^3
• Polarizability: 39.696915 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -5.57
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4