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

• ChemBase ID: 690912
• Molecular Formular: C19H16FN3O3
• Molecular Mass: 353.3470432
• Monoisotopic Mass: 353.11756961
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3c3cnccc3)F)C2)c(nco1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C19H16FN3O3/c1-11-17(25-10-23-11)19(24)22-9-15-6-13-5-14(20)7-16(18(13)26-15)12-3-2-4-21-8-12/h2-5,7-8,10,15H,6,9H2,1H3,(H,22,24)
• InChIKey: GIJKWPVZVSBJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-{[5-fluoro-7-(3-pyridinyl)-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): 1.3152912
• LogD (pH = 7.4): 1.3562224
• Log P: 1.3567849
• Molar Refractivity: 91.9392 cm^3
• Polarizability: 35.712807 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: 1.98
• LOG S: -5.07
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4