N-[(2S,4R,6S)-2-benzyl-6-(1-methyl-1H-1,2,3-benzotriazol-5-yl)oxan-4-yl]acetamide

• ChemBase ID: 787960
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C21H24N4O2/c1-14(26)22-17-12-18(10-15-6-4-3-5-7-15)27-21(13-17)16-8-9-20-19(11-16)23-24-25(20)2/h3-9,11,17-18,21H,10,12-13H2,1-2H3,(H,22,26)/t17-,18+,21+/m1/s1
• InChIKey: NJYCMFZLRYHBMQ-LQWHRVPQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4634242
• LogD (pH = 7.4): 2.4634278
• Log P: 2.4634278
• Molar Refractivity: 114.3748 cm^3
• Polarizability: 40.94791 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.81
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4