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

• ChemBase ID: 730692
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(nc([nH]c1)CCCC)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-4-10-21-22-14-19(24-21)20-13-17(23-15(2)25)12-18(26-20)11-16-8-6-5-7-9-16/h5-9,14,17-18,20H,3-4,10-13H2,1-2H3,(H,22,24)(H,23,25)/t17-,18+,20+/m1/s1
• InChIKey: BLPUXPOXTDUNPF-HBFSDRIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0234559
• LogD (pH = 7.4): 2.80484
• Log P: 2.8396444
• Molar Refractivity: 101.936 cm^3
• Polarizability: 39.8465 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: 1.88
• LOG S: -3.4
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7