N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-pentanamidobenzamide

• ChemBase ID: 314208
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: n1c(scc1CCNC(=O)c1ccc(NC(=O)CCCC)cc1)CC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1csc(n1)CC
• InChI: InChI=1S/C19H25N3O2S/c1-3-5-6-17(23)21-15-9-7-14(8-10-15)19(24)20-12-11-16-13-25-18(4-2)22-16/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: HPNIMNWLEGLQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-pentanamidobenzamide
• Synonyms: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3987749
• LogD (pH = 7.4): 3.4002774
• Log P: 3.400297
• Molar Refractivity: 101.7908 cm^3
• Polarizability: 38.22574 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.58
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9