2-(3-fluorophenoxymethyl)-N-(2-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 698128
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1cccc(c1)F)C)O
• InChI: InChI=1S/C15H17FN2O4/c1-10(19)7-18(2)15(20)13-8-22-14(17-13)9-21-12-5-3-4-11(16)6-12/h3-6,8,10,19H,7,9H2,1-2H3
• InChIKey: ZCLUHTZAUWDDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-N-(2-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-N-(2-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-fluorophenoxy)methyl]-N-(2-hydroxypropyl)-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1081232
• LogD (pH = 7.4): 1.1081232
• Log P: 1.1081232
• Molar Refractivity: 76.5975 cm^3
• Polarizability: 29.047115 Å^3
• Polar Surface Area: 75.8 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: -0.54
• LOG S: -2.3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 6