5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 503973
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NC[C@@H]1CCCO1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-5-6-13(2)17(8-12)23-11-15-9-16(20-24-15)18(21)19-10-14-4-3-7-22-14/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: HIZJFJSILPRDBY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,5-dimethylphenoxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7301927
• LogD (pH = 7.4): 2.7301857
• Log P: 2.7301927
• Molar Refractivity: 90.3935 cm^3
• Polarizability: 34.000324 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.65
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6