N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 679148
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O6/c1-3-24-17-11-23-10-16(17)19-18(21)15-8-14(26-20-15)9-25-13-6-4-5-12(7-13)22-2/h4-8,16-17H,3,9-11H2,1-2H3,(H,19,21)/t16-,17-/m0/s1
• InChIKey: OMRQHYUUUUMREX-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-[(3-methoxyphenoxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.244353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3379557
• LogD (pH = 7.4): 1.3379502
• Log P: 1.3379557
• Molar Refractivity: 92.7266 cm^3
• Polarizability: 35.593468 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.05
• LOG S: -3.19
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 8