(2E)-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase ID: 394638
• Molecular Formular: C28H31NO4S
• Molecular Mass: 477.61504
• Monoisotopic Mass: 477.19737948
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H31NO4S/c1-31-25-10-7-22(8-11-25)9-12-28(30)29(20-27-6-3-15-32-27)19-24-4-2-5-26(18-24)33-16-13-23-14-17-34-21-23/h2,4-5,7-12,14,17-18,21,27H,3,6,13,15-16,19-20H2,1H3/b12-9+
• InChIKey: XFJRLLLTYCSCJB-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.397791
• LogD (pH = 7.4): 5.397792
• Log P: 5.397792
• Molar Refractivity: 136.9426 cm^3
• Polarizability: 52.5313 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.79
• LOG S: -6.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10