N-(2,3-dihydro-1H-inden-2-yl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 544093
• Molecular Formular: C16H18N2OS2
• Molecular Mass: 318.45692
• Monoisotopic Mass: 318.08605521
• SMILES: n1c(scc1CC(=O)NC1Cc2c(C1)cccc2)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2OS2/c1-2-20-16-18-14(10-21-16)9-15(19)17-13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,2,7-9H2,1H3,(H,17,19)
• InChIKey: YQVOYSYOFVYQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7506406
• LogD (pH = 7.4): 3.7506576
• Log P: 3.7506578
• Molar Refractivity: 88.2983 cm^3
• Polarizability: 34.137516 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -3.83
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5