N-[2-(1H-imidazol-4-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase ID: 665957
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)NCCc1nc[nH]c1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C22H32N4O2/c1-14(2)12-26-15(3)17(21-18(26)9-22(4,5)10-19(21)27)8-20(28)24-7-6-16-11-23-13-25-16/h11,13-14H,6-10,12H2,1-5H3,(H,23,25)(H,24,28)
• InChIKey: ICOUSRQKDDDHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5695786
• LogD (pH = 7.4): 2.3066518
• Log P: 2.3586786
• Molar Refractivity: 111.7024 cm^3
• Polarizability: 42.44004 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -5.3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6