2-methoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 378174
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: C1(=CCCN(C1)C)CN(C(=O)COC)CC=C
• Canonical SMILES: C=CCN(C(=O)COC)CC1=CCCN(C1)C
• InChI: InChI=1S/C13H22N2O2/c1-4-7-15(13(16)11-17-3)10-12-6-5-8-14(2)9-12/h4,6H,1,5,7-11H2,2-3H3
• InChIKey: GQJMDTAOXCMWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.757372
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.416983
• LogD (pH = 7.4): -0.6446139
• Log P: 0.28988066
• Molar Refractivity: 70.7635 cm^3
• Polarizability: 26.887775 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -1.84
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6