N-[3-(5-methyl-4-{[2-(thiophen-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide

• ChemBase ID: 492212
• Molecular Formular: C24H21N3O3S
• Molecular Mass: 431.50684
• Monoisotopic Mass: 431.13036255
• SMILES: n1c(oc(c1CNC(=O)Cc1cscc1)C)c1cc(NC(=O)c2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccsc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H21N3O3S/c1-16-21(14-25-22(28)12-17-10-11-31-15-17)27-24(30-16)19-8-5-9-20(13-19)26-23(29)18-6-3-2-4-7-18/h2-11,13,15H,12,14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: KTTRWSQZEVQWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-4-{[2-(thiophen-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-[3-(5-methyl-4-{[2-(thiophen-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide
• Synonyms: N-[3-(5-methyl-4-{[(3-thienylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.872218
• LogD (pH = 7.4): 3.8722215
• Log P: 3.8722222
• Molar Refractivity: 131.7749 cm^3
• Polarizability: 45.92885 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.26
• LOG S: -6.48
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7