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

• ChemBase ID: 326977
• Molecular Formular: C21H17FN2O4
• Molecular Mass: 380.3690832
• Monoisotopic Mass: 380.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H17FN2O4/c1-13-16-7-2-3-8-18(16)28-19(13)10-23-21(25)17-11-27-20(24-17)12-26-15-6-4-5-14(22)9-15/h2-9,11H,10,12H2,1H3,(H,23,25)
• InChIKey: GZYPYRPFELOUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.474993
• LogD (pH = 7.4): 3.474984
• Log P: 3.4749932
• Molar Refractivity: 99.3621 cm^3
• Polarizability: 38.51332 Å^3
• Polar Surface Area: 77.5 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: 3.16
• LOG S: -4.67
• Polar Surface Area: 77.5 Å^2
• Rotatable Bonds: 6