N-[(2S,4R,6S)-2-(4-methyl-1H-imidazol-5-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase ID: 649154
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(nc[nH]1)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N3O2/c1-9(2)5-13-6-12(18-11(4)19)7-14(20-13)15-10(3)16-8-17-15/h8-9,12-14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m1/s1
• InChIKey: JBRIPHDIMHILML-RDBSUJKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(4-methyl-1H-imidazol-5-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(5-methyl-3H-imidazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-isobutyl-6-(4-methyl-1H-imidazol-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14410564
• LogD (pH = 7.4): 0.5102859
• Log P: 0.5424005
• Molar Refractivity: 77.6371 cm^3
• Polarizability: 30.340397 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -2.66
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4