2-(1,1-dioxo-1λ6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 525564
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S1(=O)(=O)CCC(CC(=O)NCc2cc3c(c([nH]c3cc2)CC)C)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H26N2O3S/c1-3-17-13(2)16-10-15(4-5-18(16)21-17)12-20-19(22)11-14-6-8-25(23,24)9-7-14/h4-5,10,14,21H,3,6-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: SFYPSPMMJUXPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7405924
• LogD (pH = 7.4): 1.7405925
• Log P: 1.7405925
• Molar Refractivity: 100.4569 cm^3
• Polarizability: 40.27492 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.17
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5