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

• ChemBase ID: 388904
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCSC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1CSCC1
• InChI: InChI=1S/C22H26N2O2S/c1-15-18(12-21(26)23-17-10-11-27-14-17)22-19(8-5-9-20(22)25)24(15)13-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,23,26)
• InChIKey: HWLOZCKWQIQETR-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-(thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(thiolan-3-yl)acetamide
• Synonyms: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9640877
• LogD (pH = 7.4): 2.9640877
• Log P: 2.9640877
• Molar Refractivity: 111.5442 cm^3
• Polarizability: 42.43381 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -5.82
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5