[(4-fluorophenyl)methyl][(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine

• ChemBase ID: 317306
• Molecular Formular: C20H19FN2O
• Molecular Mass: 322.3760632
• Monoisotopic Mass: 322.14814146
• SMILES: c1(occc1)/C=C/CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccncc1)C/C=C/c1ccco1
• InChI: InChI=1S/C20H19FN2O/c21-19-7-5-17(6-8-19)15-23(16-18-9-11-22-12-10-18)13-1-3-20-4-2-14-24-20/h1-12,14H,13,15-16H2/b3-1+
• InChIKey: RBQAYPFYKYYDGS-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl][(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][(2E)-3-(furan-2-yl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine
• Synonyms: (2E)-N-(4-fluorobenzyl)-3-(2-furyl)-N-(pyridin-4-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9592365
• LogD (pH = 7.4): 3.600341
• Log P: 3.9587805
• Molar Refractivity: 94.5949 cm^3
• Polarizability: 35.69493 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.94
• LOG S: -2.61
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 7