2-methoxy-N-({1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase ID: 772065
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C1(=CCCN(C1)C/C=C/c1ccccc1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1=CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N2O2/c1-22-15-18(21)19-13-17-10-6-12-20(14-17)11-5-9-16-7-3-2-4-8-16/h2-5,7-10H,6,11-15H2,1H3,(H,19,21)/b9-5+
• InChIKey: YMTAFLZUWPRBIL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-({1-[(2E)-3-phenylprop-2-en-1-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• Synonyms: 2-methoxy-N-({1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.690323
• LogD (pH = 7.4): 1.0577927
• Log P: 1.6693436
• Molar Refractivity: 91.6353 cm^3
• Polarizability: 34.726 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.72
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7