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

• ChemBase ID: 761615
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-4-15(2)23-21(26)13-18-16(3)24(14-17-9-6-5-7-10-17)19-11-8-12-20(25)22(18)19/h5-7,9-10,15H,4,8,11-14H2,1-3H3,(H,23,26)
• InChIKey: ORROONPTCBSCIH-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-(butan-2-yl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(sec-butyl)acetamide
• Synonyms: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(sec-butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6232
• LogD (pH = 7.4): 3.6232002
• Log P: 3.6232002
• Molar Refractivity: 105.4939 cm^3
• Polarizability: 40.10424 Å^3
• Polar Surface Area: 51.1 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: 3.51
• LOG S: -5.15
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5