4-{4-ethoxy-3-[(methylamino)methyl]phenyl}benzamide

• ChemBase ID: 514626
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(cc(c2ccc(C(=O)N)cc2)ccc1OCC)CNC
• Canonical SMILES: CNCc1cc(ccc1OCC)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H20N2O2/c1-3-21-16-9-8-14(10-15(16)11-19-2)12-4-6-13(7-5-12)17(18)20/h4-10,19H,3,11H2,1-2H3,(H2,18,20)
• InChIKey: YPNMGVKDSWQXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-ethoxy-3-[(methylamino)methyl]phenyl}benzamide
• IUPAC Traditional name: 4-{4-ethoxy-3-[(methylamino)methyl]phenyl}benzamide
• Synonyms: 4'-ethoxy-3'-[(methylamino)methyl]biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.488707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8562956
• LogD (pH = 7.4): 0.530156
• Log P: 2.228597
• Molar Refractivity: 84.7324 cm^3
• Polarizability: 33.702347 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.02
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6