(2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase ID: 785485
• Molecular Formular: C29H24F2N2O2
• Molecular Mass: 470.5098664
• Monoisotopic Mass: 470.18058446
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C29H24F2N2O2/c30-26-5-1-3-22(17-26)9-12-29(34)33(20-24-13-15-32-16-14-24)19-23-7-10-28(11-8-23)35-21-25-4-2-6-27(31)18-25/h1-18H,19-21H2/b12-9+
• InChIKey: UJEFVCLTIRYDEH-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• Synonyms: (2E)-N-{4-[(3-fluorobenzyl)oxy]benzyl}-3-(3-fluorophenyl)-N-(4-pyridinylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7503777
• LogD (pH = 7.4): 5.858356
• Log P: 5.8599753
• Molar Refractivity: 133.2524 cm^3
• Polarizability: 50.26492 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.51
• LOG S: -7.42
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9