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

• ChemBase ID: 818191
• Molecular Formular: C18H22ClN3O4S
• Molecular Mass: 411.90298
• Monoisotopic Mass: 411.10195488
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H22ClN3O4S/c1-12-9-16(21-26-12)18(23)20-10-14-5-4-8-22(11-14)27(24,25)17-7-3-6-15(19)13(17)2/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: KXWDQZVZAUZFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(3-chloro-2-methylbenzenesulfonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-({1-[(3-chloro-2-methylphenyl)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): 2.4804082
• LogD (pH = 7.4): 2.4804046
• Log P: 2.4804082
• Molar Refractivity: 104.2903 cm^3
• Polarizability: 39.86731 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: 2.95
• LOG S: -5.58
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4