2-(4-fluorophenoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 400526
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3/c1-11(7-14-8-12(2)22-23-14)20-18(24)16-9-26-17(21-16)10-25-15-5-3-13(19)4-6-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: WNCKEQNDPIGWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7132121
• LogD (pH = 7.4): 1.7145162
• Log P: 1.7145373
• Molar Refractivity: 93.0429 cm^3
• Polarizability: 34.708733 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.75
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7