N-(3-carbamoylphenyl)-3-[(diethylamino)methyl]benzamide

• ChemBase ID: 842661
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)N)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-22(4-2)13-14-7-5-9-16(11-14)19(24)21-17-10-6-8-15(12-17)18(20)23/h5-12H,3-4,13H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: ZKVUMYHIISVZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoylphenyl)-3-[(diethylamino)methyl]benzamide
• IUPAC Traditional name: N-(3-carbamoylphenyl)-3-[(diethylamino)methyl]benzamide
• Synonyms: N-[3-(aminocarbonyl)phenyl]-3-[(diethylamino)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5146359
• LogD (pH = 7.4): 1.1617446
• Log P: 2.5707836
• Molar Refractivity: 98.7098 cm^3
• Polarizability: 36.496967 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.58
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7