N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 513234
• Molecular Formular: C15H24N4OS
• Molecular Mass: 308.44226
• Monoisotopic Mass: 308.16708241
• SMILES: n1c([nH]nc1C)SCC(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C15H24N4OS/c1-11(2)6-5-7-12(3)8-9-16-14(20)10-21-15-17-13(4)18-19-15/h6,8H,5,7,9-10H2,1-4H3,(H,16,20)(H,17,18,19)/b12-8+
• InChIKey: VOYMGCMONGZDHV-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0805976
• LogD (pH = 7.4): 3.0322416
• Log P: 3.0812654
• Molar Refractivity: 91.648 cm^3
• Polarizability: 33.911217 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -4.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8