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

• ChemBase ID: 549320
• Molecular Formular: C20H17FN2O4S
• Molecular Mass: 400.4233832
• Monoisotopic Mass: 400.08930625
• SMILES: c1(C(=O)NCC2Oc3c(c4sc(cc4)C(=O)C)cc(cc3C2)F)c(nco1)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C20H17FN2O4S/c1-10-18(26-9-23-10)20(25)22-8-14-6-12-5-13(21)7-15(19(12)27-14)17-4-3-16(28-17)11(2)24/h3-5,7,9,14H,6,8H2,1-2H3,(H,22,25)
• InChIKey: OFARHIGNPHVHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.060303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.041692
• LogD (pH = 7.4): 2.041684
• Log P: 2.0416923
• Molar Refractivity: 101.1729 cm^3
• Polarizability: 39.080227 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -5.93
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5