2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 536280
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C13H16N4O3S/c1-8(2)5-9-6-10(20-17-9)12(19)15-7-11(18)16-13-14-3-4-21-13/h3-4,6,8H,5,7H2,1-2H3,(H,15,19)(H,14,16,18)
• InChIKey: UJKSHUVHYKDVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 3-isobutyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.551623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.150925
• LogD (pH = 7.4): 1.150642
• Log P: 1.1509305
• Molar Refractivity: 78.7642 cm^3
• Polarizability: 28.866623 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.02
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6