5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 472116
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-14(24)15-4-6-17(7-5-15)27-13-18-11-19(22-28-18)20(26)21-8-10-23-9-2-3-16(25)12-23/h4-7,11,16,25H,2-3,8-10,12-13H2,1H3,(H,21,26)
• InChIKey: UKAICGAODYDKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-acetylphenoxymethyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-acetylphenoxy)methyl]-N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164351
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3201382
• LogD (pH = 7.4): 0.30224577
• Log P: 0.63651544
• Molar Refractivity: 103.9818 cm^3
• Polarizability: 39.364956 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 8