N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase ID: 696172
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(cc(ccc1OCC(=O)NCc1cc2c(OCO2)cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C25H26N2O4/c1-27(2)15-21-13-20(19-6-4-3-5-7-19)9-11-22(21)29-16-25(28)26-14-18-8-10-23-24(12-18)31-17-30-23/h3-13H,14-17H2,1-2H3,(H,26,28)
• InChIKey: AJUJDTGEWUCGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0101751
• LogD (pH = 7.4): 2.7843094
• Log P: 3.64662
• Molar Refractivity: 119.3831 cm^3
• Polarizability: 47.7964 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -3.54
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7