2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase ID: 402731
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)CC(=C)C
• InChI: InChI=1S/C16H28N6O2/c1-6-21(7-12(2)3)16(23)11-22-15(17-18-19-22)10-20-8-13(4)24-14(5)9-20/h13-14H,2,6-11H2,1,3-5H3/t13-,14+
• InChIKey: NPYSCXCMFFHPET-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• Synonyms: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3715504
• LogD (pH = 7.4): 0.43092442
• Log P: 0.4317364
• Molar Refractivity: 105.2099 cm^3
• Polarizability: 35.500153 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.44
• LOG S: 0.21
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6