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

• ChemBase ID: 397128
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1OCCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)13-24-15(3)17(9-20(26)23-12-16-7-6-8-27-16)21-18(24)10-22(4,5)11-19(21)25/h14,16H,6-13H2,1-5H3,(H,23,26)
• InChIKey: PVZYECHYKBXGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8527799
• LogD (pH = 7.4): 2.85278
• Log P: 2.85278
• Molar Refractivity: 108.2125 cm^3
• Polarizability: 41.521004 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.35
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6