2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide

• ChemBase ID: 561798
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: n1(c(nnc1C)SCCNC(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C(Oc2cc(C)ccc2C)C)nnc1C
• InChI: InChI=1S/C18H26N4O2S/c1-6-22-15(5)20-21-18(22)25-10-9-19-17(23)14(4)24-16-11-12(2)7-8-13(16)3/h7-8,11,14H,6,9-10H2,1-5H3,(H,19,23)
• InChIKey: RKFYPYBDSANAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• Synonyms: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7845757
• LogD (pH = 7.4): 2.7850223
• Log P: 2.785028
• Molar Refractivity: 103.6824 cm^3
• Polarizability: 38.923813 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.0
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8