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

• ChemBase ID: 782428
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)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(c(c1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-12-3-8-16(9-13(12)2)24-11-17-10-18(21-25-17)19(23)20-14-4-6-15(22)7-5-14/h3,8-10,14-15,22H,4-7,11H2,1-2H3,(H,20,23)/t14-,15-
• InChIKey: GUFPLEXZKCQZQN-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301301
• 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: 35.762768 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: 2.23
• LOG S: -4.89
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5