N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase ID: 544499
• Molecular Formular: C11H15N5O2S
• Molecular Mass: 281.3341
• Monoisotopic Mass: 281.09464575
• SMILES: n1(c(nnc1)SCC(=O)N(Cc1onc(c1)C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CSc1nncn1C
• InChI: InChI=1S/C11H15N5O2S/c1-8-4-9(18-14-8)5-15(2)10(17)6-19-11-13-12-7-16(11)3/h4,7H,5-6H2,1-3H3
• InChIKey: BDIHJFXKCKPMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.705833
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6222123
• LogD (pH = 7.4): -0.6220855
• Log P: -0.6220839
• Molar Refractivity: 74.7293 cm^3
• Polarizability: 27.110268 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.38
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5