1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 706679
• Molecular Formular: C9H11N5O2S
• Molecular Mass: 253.28094
• Monoisotopic Mass: 253.06334562
• SMILES: c1(sc(nn1)C)NC(=O)NCc1noc(c1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1noc(c1)C
• InChI: InChI=1S/C9H11N5O2S/c1-5-3-7(14-16-5)4-10-8(15)11-9-13-12-6(2)17-9/h3H,4H2,1-2H3,(H2,10,11,13,15)
• InChIKey: ALXJRWMZRBIGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.340279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0534906
• LogD (pH = 7.4): 0.053026028
• Log P: 0.053499263
• Molar Refractivity: 64.4217 cm^3
• Polarizability: 22.584738 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.42
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3