3-(dimethyl-1,2-oxazol-4-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea

• ChemBase ID: 633251
• Molecular Formular: C12H16N4O2S2
• Molecular Mass: 312.41104
• Monoisotopic Mass: 312.07146777
• SMILES: c1(c(onc1C)C)NC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C12H16N4O2S2/c1-7-11(8(2)18-16-7)15-12(17)13-4-9-5-20-10(14-9)6-19-3/h5H,4,6H2,1-3H3,(H2,13,15,17)
• InChIKey: RUPBTRZJCHVIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)urea
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-N'-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9978749
• LogD (pH = 7.4): 0.9977677
• Log P: 0.9979408
• Molar Refractivity: 81.8973 cm^3
• Polarizability: 30.076283 Å^3
• Polar Surface Area: 80.05 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: 1.2
• LOG S: -2.5
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5