3-benzyl-1-methyl-3-[3-oxo-3-(thiomorpholin-4-yl)propyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 683725
• Molecular Formular: C23H26N2O2S
• Molecular Mass: 394.52974
• Monoisotopic Mass: 394.17149908
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)N1CCSCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O2S/c1-24-20-10-6-5-9-19(20)23(22(24)27,17-18-7-3-2-4-8-18)12-11-21(26)25-13-15-28-16-14-25/h2-10H,11-17H2,1H3
• InChIKey: VJGFCHNOZLTYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-methyl-3-[3-oxo-3-(thiomorpholin-4-yl)propyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-benzyl-1-methyl-3-[3-oxo-3-(thiomorpholin-4-yl)propyl]indol-2-one
• Synonyms: 3-benzyl-1-methyl-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.183953
• LogD (pH = 7.4): 3.1839533
• Log P: 3.1839533
• Molar Refractivity: 114.3154 cm^3
• Polarizability: 44.186707 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -5.19
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5