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

• ChemBase ID: 778679
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H20N4O3S/c1-21-9-8-19-17(21)11-22(2)18(23)14-10-13(25-20-14)12-24-15-6-4-5-7-16(15)26-3/h4-10H,11-12H2,1-3H3
• InChIKey: QQTCOMRNRMRUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4907869
• LogD (pH = 7.4): 2.0218296
• Log P: 2.0394998
• Molar Refractivity: 101.5031 cm^3
• Polarizability: 38.03871 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.1
• LOG S: -3.31
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7