2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 477791
• Molecular Formular: C20H25F2N3O3
• Molecular Mass: 393.4276064
• Monoisotopic Mass: 393.18639812
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CNC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H25F2N3O3/c1-13(2)25-8-4-5-14(10-25)9-23-20(26)16-11-28-18(24-16)12-27-17-7-3-6-15(21)19(17)22/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,23,26)
• InChIKey: BEDBSEFWTJQTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2,3-difluorophenoxymethyl)-N-[(1-isopropylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2,3-difluorophenoxy)methyl]-N-[(1-isopropyl-3-piperidinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7322737
• LogD (pH = 7.4): 0.67663014
• Log P: 2.6030226
• Molar Refractivity: 100.5438 cm^3
• Polarizability: 38.073135 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.41
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6