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

• ChemBase ID: 636706
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1(c(nnc1)CCNC(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-21-11-19-20-16(21)8-9-18-17(22)14(4)23-15-10-12(2)6-7-13(15)3/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,18,22)
• InChIKey: SZGVWTNRSLSOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8419511
• LogD (pH = 7.4): 1.8421109
• Log P: 1.842113
• Molar Refractivity: 91.3563 cm^3
• Polarizability: 34.087536 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.49
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7