N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 352572
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H18ClN3O3S/c16-14-4-3-12(23-14)7-17-15(21)13-6-11(22-18-13)9-19-5-1-2-10(20)8-19/h3-4,6,10,20H,1-2,5,7-9H2,(H,17,21)
• InChIKey: RWIOCFSYTGLHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37856844
• LogD (pH = 7.4): 1.7097307
• Log P: 1.8422135
• Molar Refractivity: 88.494 cm^3
• Polarizability: 33.771053 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.52
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5