2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-tert-butylacetamide

• ChemBase ID: 554713
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C)(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-15-17(13-20(26)23-22(2,3)4)21-18(11-8-12-19(21)25)24(15)14-16-9-6-5-7-10-16/h5-7,9-10H,8,11-14H2,1-4H3,(H,23,26)
• InChIKey: QXTYHJLLSDITFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-tert-butylacetamide
• IUPAC Traditional name: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-tert-butylacetamide
• Synonyms: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tert-butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3812544
• LogD (pH = 7.4): 3.3812544
• Log P: 3.3812544
• Molar Refractivity: 105.6081 cm^3
• Polarizability: 40.10424 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -5.55
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5