N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase ID: 430563
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2OS/c1-23(14-17-8-4-3-5-9-17)21(16-22-20(24)15-25-2)12-18-10-6-7-11-19(18)13-21/h3-11H,12-16H2,1-2H3,(H,22,24)
• InChIKey: JRQPCAZWPARWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-(methylsulfanyl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.783343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37584725
• LogD (pH = 7.4): 1.9598558
• Log P: 3.5866387
• Molar Refractivity: 106.7115 cm^3
• Polarizability: 41.592316 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -4.05
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6