N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 489324
• Molecular Formular: C23H18FN3O3
• Molecular Mass: 403.4057232
• Monoisotopic Mass: 403.13321967
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4cc5c(nc4)cccc5)cc3F)C2)c(nco1)C
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ocnc1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H18FN3O3/c1-13-21(29-12-27-13)23(28)26-11-18-8-16-7-15(9-19(24)22(16)30-18)17-6-14-4-2-3-5-20(14)25-10-17/h2-7,9-10,12,18H,8,11H2,1H3,(H,26,28)
• InChIKey: SIIURXXRUMAERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.060886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7179136
• LogD (pH = 7.4): 2.7319217
• Log P: 2.732112
• Molar Refractivity: 108.0174 cm^3
• Polarizability: 43.181213 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -6.3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4