2-(3-methoxyphenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 343185
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H22N2O5/c1-22-13-6-4-7-14(9-13)24-12-17-20-16(11-25-17)18(21)19-10-15-5-2-3-8-23-15/h4,6-7,9,11,15H,2-3,5,8,10,12H2,1H3,(H,19,21)
• InChIKey: VWUVSUSOJDFKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7207586
• LogD (pH = 7.4): 1.7207524
• Log P: 1.7207587
• Molar Refractivity: 90.0922 cm^3
• Polarizability: 34.854744 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -3.69
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6