N-(2,2-dimethyloxan-4-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 789035
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H26N2O5/c1-13-5-6-16(17(9-13)24-4)25-12-18-22-15(11-26-18)19(23)21-14-7-8-27-20(2,3)10-14/h5-6,9,11,14H,7-8,10,12H2,1-4H3,(H,21,23)
• InChIKey: HHQWCUUTFHSDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.02936
• LogD (pH = 7.4): 2.0293555
• Log P: 2.02936
• Molar Refractivity: 99.8102 cm^3
• Polarizability: 38.445232 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -4.59
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5