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

• ChemBase ID: 501207
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-12(2)10-22-14(4)15(7-18(25)21-13(3)11-23)19-16(22)8-20(5,6)9-17(19)24/h12-13,23H,7-11H2,1-6H3,(H,21,25)
• InChIKey: JHQXFWIZUUPCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.160664
• LogD (pH = 7.4): 2.160664
• Log P: 2.160664
• Molar Refractivity: 100.6689 cm^3
• Polarizability: 38.494938 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.34
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5