2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase ID: 496124
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: n1c(c[nH]c1)CCNC(=O)c1c(Cc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)Cc1ccccc1C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H18ClN3O/c20-16-7-5-14(6-8-16)11-15-3-1-2-4-18(15)19(24)22-10-9-17-12-21-13-23-17/h1-8,12-13H,9-11H2,(H,21,23)(H,22,24)
• InChIKey: DNCTURFSSZGYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• Synonyms: 2-(4-chlorobenzyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098065
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.87879
• LogD (pH = 7.4): 3.6158621
• Log P: 3.6678886
• Molar Refractivity: 96.3197 cm^3
• Polarizability: 36.466118 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.0
• LOG S: -4.24
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6