[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 846183
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: N(C(c1cnccc1)C)(C/C(=C/c1occc1)/C)C
• Canonical SMILES: C/C(=C\c1ccco1)/CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C16H20N2O/c1-13(10-16-7-5-9-19-16)12-18(3)14(2)15-6-4-8-17-11-15/h4-11,14H,12H2,1-3H3/b13-10+
• InChIKey: RSGQWUAJUMKKQW-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: [(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl](methyl)[1-(pyridin-3-yl)ethyl]amine
• Synonyms: (2E)-3-(2-furyl)-N,2-dimethyl-N-(1-pyridin-3-ylethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.008077338
• LogD (pH = 7.4): 1.7607473
• Log P: 2.7515419
• Molar Refractivity: 78.4667 cm^3
• Polarizability: 30.156967 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -1.1
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5