2-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 512074
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C16H24N4O2/c1-6-13-18-11(2)14(22-13)15(21)19-12(16(3,4)5)9-20-8-7-17-10-20/h7-8,10,12H,6,9H2,1-5H3,(H,19,21)
• InChIKey: YQIGLTDOQJWBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0313835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92197585
• LogD (pH = 7.4): 1.3863475
• Log P: 1.4534235
• Molar Refractivity: 84.0321 cm^3
• Polarizability: 32.002243 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.18
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6