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

• ChemBase ID: 618879
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: c1(nc([nH]c1)CCCC)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C18H31N3O2/c1-5-6-7-18-19-11-16(21-18)17-10-14(20-13(4)22)9-15(23-17)8-12(2)3/h11-12,14-15,17H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t14-,15+,17+/m1/s1
• InChIKey: IRRREXTWXRDBSQ-VYDXJSESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-butyl-1H-imidazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-butyl-1H-imidazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(2-butyl-1H-imidazol-4-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6212361
• LogD (pH = 7.4): 2.4026234
• Log P: 2.4374282
• Molar Refractivity: 90.9906 cm^3
• Polarizability: 35.855858 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.06
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7