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

• ChemBase ID: 743802
• Molecular Formular: C27H23FN2O2S
• Molecular Mass: 458.5471232
• Monoisotopic Mass: 458.14642721
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1ncccc1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)/C=C/c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C27H23FN2O2S/c28-23-6-3-5-22(17-23)20-32-25-11-9-21(10-12-25)18-30(19-24-7-1-2-15-29-24)27(31)14-13-26-8-4-16-33-26/h1-17H,18-20H2/b14-13+
• InChIKey: YQTZIPWRXVWZNH-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6939664
• LogD (pH = 7.4): 5.7113996
• Log P: 5.7116265
• Molar Refractivity: 129.4037 cm^3
• Polarizability: 49.267876 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: 5.01
• LOG S: -7.06
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9