2-(1H-imidazol-2-yl)-N-[3-(1H-indol-1-yl)propyl]benzamide

• ChemBase ID: 686306
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(c2c(C(=O)NCCCn3ccc4c3cccc4)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O/c26-21(18-8-3-2-7-17(18)20-22-12-13-23-20)24-11-5-14-25-15-10-16-6-1-4-9-19(16)25/h1-4,6-10,12-13,15H,5,11,14H2,(H,22,23)(H,24,26)
• InChIKey: MNPULGKXSDXCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[3-(1H-indol-1-yl)propyl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[3-(indol-1-yl)propyl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[3-(1H-indol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35572
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5717423
• LogD (pH = 7.4): 3.1189935
• Log P: 3.1379812
• Molar Refractivity: 113.0271 cm^3
• Polarizability: 40.61835 Å^3
• Polar Surface Area: 62.71 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: 2.72
• LOG S: -4.03
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6