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

• ChemBase ID: 685487
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1ccc(NC(=O)CCCC)cc1)NCCc1ccc(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O3/c1-3-4-5-20(24)23-18-10-8-17(9-11-18)21(25)22-15-14-16-6-12-19(26-2)13-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: PZOKCWSPHOBNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7304087
• LogD (pH = 7.4): 3.7304084
• Log P: 3.7304087
• Molar Refractivity: 104.5558 cm^3
• Polarizability: 39.355343 Å^3
• Polar Surface Area: 67.43 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: 3.78
• LOG S: -5.01
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9