2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 589135
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2cc3c(c([nH]c3cc2)CC)C)C)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H27N3O3S/c1-4-17-13(2)16-9-14(5-6-18(16)21-17)10-20-19(23)11-22(3)15-7-8-26(24,25)12-15/h5-6,9,15,21H,4,7-8,10-12H2,1-3H3,(H,20,23)
• InChIKey: YKSNCRVWVXQMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6765451
• LogD (pH = 7.4): 0.91953725
• Log P: 0.92371005
• Molar Refractivity: 103.7566 cm^3
• Polarizability: 41.801826 Å^3
• Polar Surface Area: 82.27 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: 1.54
• LOG S: -3.27
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 6