N-(2-cyano-3-methylphenyl)-4-[(diethylamino)methyl]benzamide

• ChemBase ID: 360429
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C(=O)(Nc1c(C#N)c(ccc1)C)c1ccc(CN(CC)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)Nc1cccc(c1C#N)C)CC
• InChI: InChI=1S/C20H23N3O/c1-4-23(5-2)14-16-9-11-17(12-10-16)20(24)22-19-8-6-7-15(3)18(19)13-21/h6-12H,4-5,14H2,1-3H3,(H,22,24)
• InChIKey: SJHZHSTXOQJKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-3-methylphenyl)-4-[(diethylamino)methyl]benzamide
• IUPAC Traditional name: N-(2-cyano-3-methylphenyl)-4-[(diethylamino)methyl]benzamide
• Synonyms: N-(2-cyano-3-methylphenyl)-4-[(diethylamino)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.798521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8343599
• LogD (pH = 7.4): 2.3695543
• Log P: 4.0896606
• Molar Refractivity: 100.3942 cm^3
• Polarizability: 37.281754 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.81
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 6