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

• ChemBase ID: 448480
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(cocc1)CN(Cc1cc(OC(CNC(=O)CCC=C)C)ccc1)C
• Canonical SMILES: C=CCCC(=O)NCC(Oc1cccc(c1)CN(Cc1cocc1)C)C
• InChI: InChI=1S/C21H28N2O3/c1-4-5-9-21(24)22-13-17(2)26-20-8-6-7-18(12-20)14-23(3)15-19-10-11-25-16-19/h4,6-8,10-12,16-17H,1,5,9,13-15H2,2-3H3,(H,22,24)
• InChIKey: CWLYLEBVUFXQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7405205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0574583
• LogD (pH = 7.4): 2.79089
• Log P: 3.345813
• Molar Refractivity: 103.8753 cm^3
• Polarizability: 40.20676 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -2.7
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 11