2-chloro-5-acetamido-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]benzamide

• ChemBase ID: 443516
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(c1ccccc1)CCn1ccnc1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-15(27)24-17-7-8-19(22)18(13-17)21(28)25-20(16-5-3-2-4-6-16)9-11-26-12-10-23-14-26/h2-8,10,12-14,20H,9,11H2,1H3,(H,24,27)(H,25,28)
• InChIKey: OYGRNLXMJWESDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[3-(imidazol-1-yl)-1-phenylpropyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1076267
• LogD (pH = 7.4): 2.5718002
• Log P: 2.640444
• Molar Refractivity: 110.7896 cm^3
• Polarizability: 41.45469 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.93
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7