N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 734778
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1csc(n1)N
• InChI: InChI=1S/C12H16N4O2S/c1-7-10(8(2)18-16-7)3-4-11(17)14-5-9-6-19-12(13)15-9/h6H,3-5H2,1-2H3,(H2,13,15)(H,14,17)
• InChIKey: NRRGSCSHVZURRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45663065
• LogD (pH = 7.4): 0.48742694
• Log P: 0.48783496
• Molar Refractivity: 73.3412 cm^3
• Polarizability: 27.014135 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.72
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5