N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide

• ChemBase ID: 758042
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)CSC)C)c1ncccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H16N4O3S/c1-20(16(21)13-7-6-11(22-13)10-24-2)9-14-18-15(19-23-14)12-5-3-4-8-17-12/h3-8H,9-10H2,1-2H3
• InChIKey: HTXAOMGELFREQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-[(methylthio)methyl]-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.05148
• LogD (pH = 7.4): 2.0514803
• Log P: 2.0514803
• Molar Refractivity: 102.2856 cm^3
• Polarizability: 34.59774 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -2.96
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 6