N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide

• ChemBase ID: 474381
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(c1ccc(NC(=O)CCCC)cc1)NCCc1ncccc1C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-19(24)23-17-10-8-16(9-11-17)20(25)22-14-12-18-15(2)6-5-13-21-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: WAPUCPWXGVDFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide
• Synonyms: N-[2-(3-methylpyridin-2-yl)ethyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0824766
• LogD (pH = 7.4): 3.2117038
• Log P: 3.2136524
• Molar Refractivity: 100.3991 cm^3
• Polarizability: 37.70418 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -2.77
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8