5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 328414
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-2-7-14(9-18-11)23-10-15-8-16(20-24-15)17(22)19-12-3-5-13(21)6-4-12/h2,7-9,12-13,21H,3-6,10H2,1H3,(H,19,22)/t12-,13-
• InChIKey: QYEXSBBPKIMRAX-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4022983
• LogD (pH = 7.4): 0.60756886
• Log P: 0.6110106
• Molar Refractivity: 87.1747 cm^3
• Polarizability: 33.141872 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -4.14
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 5