5-[(2E)-but-2-en-1-yl]-N-methyl-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 689305
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C16H19N3O2/c1-3-4-10-14-17-18-15(21-14)16(20)19(2)12-11-13-8-6-5-7-9-13/h3-9H,10-12H2,1-2H3/b4-3+
• InChIKey: QPQAHYJJHZUNPC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
• Synonyms: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9941734
• LogD (pH = 7.4): 1.9941734
• Log P: 1.9941734
• Molar Refractivity: 84.0864 cm^3
• Polarizability: 30.527695 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.6
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6