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

• ChemBase ID: 412530
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2noc(c2)C)CCC1)/C=C/c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c1-15-12-18(21-26-15)19(23)20-13-17-8-5-10-22(14-17)27(24,25)11-9-16-6-3-2-4-7-16/h2-4,6-7,9,11-12,17H,5,8,10,13-14H2,1H3,(H,20,23)/b11-9+
• InChIKey: FQLAKWNFTUJQOU-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5839027
• LogD (pH = 7.4): 1.5838993
• Log P: 1.5839028
• Molar Refractivity: 104.2208 cm^3
• Polarizability: 39.702724 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -4.95
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5