2-(2,5-dimethylphenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]propanamide

• ChemBase ID: 439948
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(OC(C(=O)NCCn2cncc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCn1cncc1
• InChI: InChI=1S/C16H21N3O2/c1-12-4-5-13(2)15(10-12)21-14(3)16(20)18-7-9-19-8-6-17-11-19/h4-6,8,10-11,14H,7,9H2,1-3H3,(H,18,20)
• InChIKey: VFQRSVWXSTZNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6811025
• LogD (pH = 7.4): 2.145439
• Log P: 2.2128253
• Molar Refractivity: 81.8415 cm^3
• Polarizability: 31.358469 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.26
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6