N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 439381
• Molecular Formular: C16H23N3O2S2
• Molecular Mass: 353.50272
• Monoisotopic Mass: 353.12316899
• SMILES: c1(oc(cc1)C)C(CNC(=O)Cc1nc(sc1)SCC)N(C)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C16H23N3O2S2/c1-5-22-16-18-12(10-23-16)8-15(20)17-9-13(19(3)4)14-7-6-11(2)21-14/h6-7,10,13H,5,8-9H2,1-4H3,(H,17,20)
• InChIKey: OCJWFPRXJREBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.793509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63918805
• LogD (pH = 7.4): 2.3042986
• Log P: 2.7005606
• Molar Refractivity: 95.7934 cm^3
• Polarizability: 36.88766 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.01