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

• ChemBase ID: 529903
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)Cc2ccccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1nccn1C
• InChI: InChI=1S/C23H25N3O2/c1-26-13-12-24-22(26)21-16-19(25-23(27)18-10-6-3-7-11-18)15-20(28-21)14-17-8-4-2-5-9-17/h2-13,19-21H,14-16H2,1H3,(H,25,27)/t19-,20+,21+/m1/s1
• InChIKey: KKNFPSBKRQIEAS-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8343236
• LogD (pH = 7.4): 3.1884506
• Log P: 3.1964517
• Molar Refractivity: 109.0828 cm^3
• Polarizability: 41.85641 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5