N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide

• ChemBase ID: 862929
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: C(=O)(N(CCN(CC)CC)CC)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-9-10-19(24)21-18-13-11-17(12-14-18)20(25)23(8-4)16-15-22(6-2)7-3/h11-14H,5-10,15-16H2,1-4H3,(H,21,24)
• InChIKey: MMVDTQPCGLLXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-N-ethyl-4-pentanamidobenzamide
• Synonyms: N-[2-(diethylamino)ethyl]-N-ethyl-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6032295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.019504936
• LogD (pH = 7.4): 1.5679821
• Log P: 3.1876903
• Molar Refractivity: 105.8866 cm^3
• Polarizability: 39.8225 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -5.1
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 11