2-(3-fluorophenoxymethyl)-N-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 787825
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c1-22-8-3-2-6-14(22)10-20-18(23)16-11-25-17(21-16)12-24-15-7-4-5-13(19)9-15/h4-5,7,9,11,14H,2-3,6,8,10,12H2,1H3,(H,20,23)
• InChIKey: XCXRAAWVQPKDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25684404
• LogD (pH = 7.4): 1.488237
• Log P: 2.086752
• Molar Refractivity: 90.821 cm^3
• Polarizability: 34.67118 Å^3
• Polar Surface Area: 67.6 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: 3.2
• LOG S: -3.25
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6