4-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-2,2-dimethylmorpholine

• ChemBase ID: 713988
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CC(OCC1)(C)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCOC(C1)(C)C
• InChI: InChI=1S/C13H19N3O3/c1-4-5-6-10-14-15-11(19-10)12(17)16-7-8-18-13(2,3)9-16/h4-5H,6-9H2,1-3H3/b5-4+
• InChIKey: XBPJSJZTOMONFS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-2,2-dimethylmorpholine
• IUPAC Traditional name: 4-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-2,2-dimethylmorpholine
• Synonyms: 4-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-2,2-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45969033
• LogD (pH = 7.4): 0.45969033
• Log P: 0.45969033
• Molar Refractivity: 72.8503 cm^3
• Polarizability: 26.488754 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -1.8
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3