1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase ID: 581036
• Molecular Formular: C12H17N5O2S
• Molecular Mass: 295.36068
• Monoisotopic Mass: 295.11029581
• SMILES: c1(c(onc1C)C)NC(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCCc1csc(n1)N
• InChI: InChI=1S/C12H17N5O2S/c1-7-10(8(2)19-17-7)16-12(18)14-5-3-4-9-6-20-11(13)15-9/h6H,3-5H2,1-2H3,(H2,13,15)(H2,14,16,18)
• InChIKey: WHAWAPFUDNQFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC Traditional name: 1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3,5-dimethylisoxazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5800049
• LogD (pH = 7.4): 0.64128894
• Log P: 0.6422994
• Molar Refractivity: 78.6045 cm^3
• Polarizability: 28.169327 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -1.94
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 5