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

• ChemBase ID: 493564
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)Cc2ccccc2)n(cnc1)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cncn1C
• InChI: InChI=1S/C18H23N3O2/c1-13(22)20-15-9-16(8-14-6-4-3-5-7-14)23-18(10-15)17-11-19-12-21(17)2/h3-7,11-12,15-16,18H,8-10H2,1-2H3,(H,20,22)/t15-,16+,18+/m1/s1
• InChIKey: BYHJMUGRYQTMEW-RYRKJORJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5892907
• LogD (pH = 7.4): 1.0120158
• Log P: 1.0369226
• Molar Refractivity: 88.8877 cm^3
• Polarizability: 34.31938 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.04
• LOG S: -2.83
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4