2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 613547
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: N(c1nccs1)C(=O)C(NCc1onc(c1)CCC)C
• Canonical SMILES: CCCc1noc(c1)CNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C13H18N4O2S/c1-3-4-10-7-11(19-17-10)8-15-9(2)12(18)16-13-14-5-6-20-13/h5-7,9,15H,3-4,8H2,1-2H3,(H,14,16,18)
• InChIKey: CMFPBKAKSWIMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{[(3-propylisoxazol-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80787647
• LogD (pH = 7.4): 1.8556163
• Log P: 1.9167081
• Molar Refractivity: 77.9824 cm^3
• Polarizability: 29.289383 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -2.67
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7