5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 855807
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-4-3-5-13(2)18(12)24-11-16-10-17(21-25-16)19(23)20-14-6-8-15(22)9-7-14/h3-5,10,14-15,22H,6-9,11H2,1-2H3,(H,20,23)/t14-,15-
• InChIKey: HAVFTSCVVGKUEB-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-dimethylphenoxy)methyl]-N-(trans-4-hydroxycyclohexyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7241557
• LogD (pH = 7.4): 2.724151
• Log P: 2.7241557
• Molar Refractivity: 94.8225 cm^3
• Polarizability: 35.76511 Å^3
• Polar Surface Area: 84.59 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: 2.28
• LOG S: -4.9
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5