N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 596879
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H20N4O2/c26-13-15(11-14-12-24-19-8-4-3-5-16(14)19)25-21(27)18-7-2-1-6-17(18)20-22-9-10-23-20/h1-10,12,15,24,26H,11,13H2,(H,22,23)(H,25,27)/t15-/m0/s1
• InChIKey: ZYDYRBWJWSULQQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354605
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8692858
• LogD (pH = 7.4): 2.416444
• Log P: 2.4354239
• Molar Refractivity: 114.5061 cm^3
• Polarizability: 41.20252 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.38
• LOG S: -3.01
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6