3-(methoxymethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine

• ChemBase ID: 686091
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(CC(CC1)COC)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COCC1CCN(C1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C16H23NO2/c1-18-13-15-9-11-17(12-15)10-3-4-14-5-7-16(19-2)8-6-14/h3-8,15H,9-13H2,1-2H3/b4-3+
• InChIKey: AEZAIKLJAIYQAU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine
• Synonyms: 3-(methoxymethyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8093254
• LogD (pH = 7.4): 0.7895196
• Log P: 2.3856618
• Molar Refractivity: 79.9762 cm^3
• Polarizability: 30.755005 Å^3
• Polar Surface Area: 21.7 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: 2.28
• LOG S: -2.05
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6