N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide

• ChemBase ID: 458220
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CNCc2c(c(ccc2)C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCc1cccc(c1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-5-7-17(15(14)2)12-21-13-20(25)22-18-8-10-19(11-9-18)23(4)16(3)24/h5-11,21H,12-13H2,1-4H3,(H,22,25)
• InChIKey: CKJHYJUMGYVZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide
• IUPAC Traditional name: N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide
• Synonyms: N-{4-[acetyl(methyl)amino]phenyl}-2-[(2,3-dimethylbenzyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.099514276
• LogD (pH = 7.4): 1.6165439
• Log P: 2.572499
• Molar Refractivity: 101.7292 cm^3
• Polarizability: 38.41855 Å^3
• Polar Surface Area: 61.44 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: 2.33
• LOG S: -3.67
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6