3,5-dimethyl-N-[3-(methylsulfanyl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 543561
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C15H19NO2S/c1-10-5-6-13-12(9-10)11(2)14(18-13)15(17)16-7-4-8-19-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
• InChIKey: ZUIRLCLMULGNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[3-(methylsulfanyl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[3-(methylsulfanyl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[3-(methylthio)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089279
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1617658
• LogD (pH = 7.4): 3.1617658
• Log P: 3.1617658
• Molar Refractivity: 80.6714 cm^3
• Polarizability: 31.5037 Å^3
• Polar Surface Area: 42.24 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: 3.28
• LOG S: -5.18
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4