N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 550329
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C24H26N4O/c1-16-11-17(2)24-21(12-16)20(18(3)26-24)13-23(29)27-22(14-28-10-9-25-15-28)19-7-5-4-6-8-19/h4-12,15,22,26H,13-14H2,1-3H3,(H,27,29)
• InChIKey: AKVAYEXQQBJOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.36
• LOG S: -4.89
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 3.512909
• LogD (pH = 7.4): 3.977314
• Log P: 4.0440607
• Molar Refractivity: 116.6264 cm^3
• Polarizability: 45.434883 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.914628
• H Acceptors: 2
• H Donor: 2