(2E)-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 435595
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(cocc1)CN(Cc1cc(OC(CNC(=O)/C=C/c2ccc(cc2)OC)C)ccc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCC(Oc1cccc(c1)CN(Cc1cocc1)C)C
• InChI: InChI=1S/C26H30N2O4/c1-20(16-27-26(29)12-9-21-7-10-24(30-3)11-8-21)32-25-6-4-5-22(15-25)17-28(2)18-23-13-14-31-19-23/h4-15,19-20H,16-18H2,1-3H3,(H,27,29)/b12-9+
• InChIKey: BESDVCGJULKTTP-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9735334
• LogD (pH = 7.4): 3.7069654
• Log P: 4.2618885
• Molar Refractivity: 126.8817 cm^3
• Polarizability: 48.70874 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -4.36
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 10