[(2E)-3-(furan-2-yl)prop-2-en-1-yl][(2-methoxyphenyl)methyl]propylamine

• ChemBase ID: 570007
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(CN(C/C=C/c2occc2)CCC)c(OC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OC)C/C=C/c1ccco1
• InChI: InChI=1S/C18H23NO2/c1-3-12-19(13-6-9-17-10-7-14-21-17)15-16-8-4-5-11-18(16)20-2/h4-11,14H,3,12-13,15H2,1-2H3/b9-6+
• InChIKey: UWJRQYWNGSNCLD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl][(2-methoxyphenyl)methyl]propylamine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)prop-2-en-1-yl][(2-methoxyphenyl)methyl]propylamine
• Synonyms: (2E)-3-(2-furyl)-N-(2-methoxybenzyl)-N-propylprop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.382591
• LogD (pH = 7.4): 3.1566856
• Log P: 4.030937
• Molar Refractivity: 87.6586 cm^3
• Polarizability: 33.57489 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -4.12
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 8