5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 716818
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C20H27N3O4/c1-14-5-4-6-15(2)18(14)26-12-16-11-17(22-27-16)19(24)21-13-20(25)7-9-23(3)10-8-20/h4-6,11,25H,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: UPZQUXVOZCQUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-dimethylphenoxy)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3212615
• LogD (pH = 7.4): 0.42605576
• Log P: 1.5720764
• Molar Refractivity: 103.7718 cm^3
• Polarizability: 39.129406 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.76
• LOG S: -2.57
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6