N-butyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 683508
• Molecular Formular: C16H22N2O2S2
• Molecular Mass: 338.48808
• Monoisotopic Mass: 338.11226995
• SMILES: n1c(scc1CC(=O)N(Cc1occc1)CCCC)SCC
• Canonical SMILES: CCCCN(C(=O)Cc1csc(n1)SCC)Cc1ccco1
• InChI: InChI=1S/C16H22N2O2S2/c1-3-5-8-18(11-14-7-6-9-20-14)15(19)10-13-12-22-16(17-13)21-4-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3
• InChIKey: RWLQLSPIUBFEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-butyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
• Synonyms: N-butyl-2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9701455
• LogD (pH = 7.4): 3.9701624
• Log P: 3.9701626
• Molar Refractivity: 91.7247 cm^3
• Polarizability: 35.433136 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.61
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 9