2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 411908
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)Nc2c1c(C)cc(c2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-4-9-25(13-16-5-7-17(23)8-6-16)20(26)12-18-21-15(3)10-14(2)11-19(21)24-22(18)27/h4-8,10-11,18H,1,9,12-13H2,2-3H3,(H,24,27)
• InChIKey: IKNLYUNWGJGJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(4-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0050406
• LogD (pH = 7.4): 4.0050387
• Log P: 4.0050406
• Molar Refractivity: 106.1155 cm^3
• Polarizability: 39.2645 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.93
• LOG S: -5.22
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6