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

• ChemBase ID: 327353
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N(C1CCOCC1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-4-5-11-23-15(2)17(21-18(23)7-6-8-19(21)24)14-20(25)22(3)16-9-12-26-13-10-16/h16H,4-14H2,1-3H3
• InChIKey: SEGWIZPILWODIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.282333
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1115825
• LogD (pH = 7.4): 2.1115828
• Log P: 2.1115828
• Molar Refractivity: 104.4357 cm^3
• Polarizability: 39.681225 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.97
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4