2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase ID: 474268
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)CC
• InChI: InChI=1S/C15H25N5O3/c1-5-18(6-2)14(21)10-20-9-13(16-17-20)15(22)19-7-11(3)23-12(4)8-19/h9,11-12H,5-8,10H2,1-4H3/t11-,12+
• InChIKey: KXCKGCRKNXDFJF-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• Synonyms: 2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15073101
• LogD (pH = 7.4): 0.15073112
• Log P: 0.15073112
• Molar Refractivity: 96.9277 cm^3
• Polarizability: 32.460598 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.33
• LOG S: -1.49
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3