(2E)-3-(3-fluorophenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]prop-2-enamide

• ChemBase ID: 376510
• Molecular Formular: C25H27FN2O2S
• Molecular Mass: 438.5574832
• Monoisotopic Mass: 438.17772733
• SMILES: c1(cscc1)CN(Cc1cc(OC(CNC(=O)/C=C/c2cc(F)ccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)/C=C/c1cccc(c1)F)C
• InChI: InChI=1S/C25H27FN2O2S/c1-19(15-27-25(29)10-9-20-5-3-7-23(26)13-20)30-24-8-4-6-21(14-24)16-28(2)17-22-11-12-31-18-22/h3-14,18-19H,15-17H2,1-2H3,(H,27,29)/b10-9+
• InChIKey: RNXSNZJJWZOFJH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]prop-2-enamide
• Synonyms: (2E)-3-(3-fluorophenyl)-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6276033
• LogD (pH = 7.4): 4.400344
• Log P: 5.202458
• Molar Refractivity: 125.2273 cm^3
• Polarizability: 47.624603 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.06
• LOG S: -5.82
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10