(2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}prop-2-enamide

• ChemBase ID: 699829
• Molecular Formular: C26H26FNO3S
• Molecular Mass: 451.5529432
• Monoisotopic Mass: 451.16174292
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(OCc2sccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(Cc1ccc(cc1)OCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H26FNO3S/c27-22-5-1-4-20(16-22)10-13-26(29)28(18-24-6-2-14-30-24)17-21-8-11-23(12-9-21)31-19-25-7-3-15-32-25/h1,3-5,7-13,15-16,24H,2,6,14,17-19H2/b13-10+
• InChIKey: AYMXVPWYJFPQNB-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-{[4-(thiophen-2-ylmethoxy)phenyl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(3-fluorophenyl)-N-(tetrahydro-2-furanylmethyl)-N-[4-(2-thienylmethoxy)benzyl]acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5419426
• LogD (pH = 7.4): 5.541943
• Log P: 5.541943
• Molar Refractivity: 125.7249 cm^3
• Polarizability: 47.912952 Å^3
• Polar Surface Area: 38.77 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: 5.69
• LOG S: -6.99
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9