N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 697054
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(C(=O)N(CCC2OCCCC2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)CCC1CCCCO1
• InChI: InChI=1S/C16H22N4O3S/c1-20(8-7-12-4-2-3-9-22-12)15(21)14-6-5-13(23-14)10-24-16-17-11-18-19-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,18,19)
• InChIKey: DZAIBJODLQJJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8725804
• LogD (pH = 7.4): 0.85885686
• Log P: 0.8729366
• Molar Refractivity: 95.1383 cm^3
• Polarizability: 35.236664 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.15
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7