N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 358802
• Molecular Formular: C23H21N5O4S
• Molecular Mass: 463.50894
• Monoisotopic Mass: 463.13142518
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nsnc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1nsnc1)CCOc1ccccc1
• InChI: InChI=1S/C23H21N5O4S/c1-15-19(13-24-22(30)20-14-25-33-28-20)27-23(32-15)17-9-5-6-10-18(17)26-21(29)11-12-31-16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3,(H,24,30)(H,26,29)
• InChIKey: UJPMDTCKRJIFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.333727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.779655
• LogD (pH = 7.4): 2.7796137
• Log P: 2.7796588
• Molar Refractivity: 135.0129 cm^3
• Polarizability: 46.62283 Å^3
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.6
• LOG S: -6.0
• Polar Surface Area: 119.24 Å^2
• Rotatable Bonds: 9