[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 570920
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1c(noc1CN(C/C(=C/c1ccccc1)/C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H21N3O/c1-13(10-14-6-4-3-5-7-14)11-20(2)12-16-18-17(19-21-16)15-8-9-15/h3-7,10,15H,8-9,11-12H2,1-2H3/b13-10+
• InChIKey: JGSHTBSNTQGYDB-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-3-phenylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6441596
• LogD (pH = 7.4): 3.7216365
• Log P: 3.7871687
• Molar Refractivity: 85.7806 cm^3
• Polarizability: 32.154972 Å^3
• Polar Surface Area: 42.16 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: 2.81
• LOG S: -2.66
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6