N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 535627
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C18H20N4O3S/c1-13-19-7-9-22(13)10-8-20-18(23)15-11-14(25-21-15)12-24-16-5-3-4-6-17(16)26-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,23)
• InChIKey: ZPEBTMVDHJWYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methylimidazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9312715
• LogD (pH = 7.4): 1.7015908
• Log P: 1.9429697
• Molar Refractivity: 101.1965 cm^3
• Polarizability: 38.04334 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -5.45
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7