N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 442508
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: n1c(onc1CNC(=O)C1NC(=O)C(SC1)(C)C)c1occc1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H16N4O4S/c1-14(2)13(20)16-8(7-23-14)11(19)15-6-10-17-12(22-18-10)9-4-3-5-21-9/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: HGVFYJDQQFHFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.304298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43395585
• LogD (pH = 7.4): 0.43346766
• Log P: 0.43396208
• Molar Refractivity: 94.0649 cm^3
• Polarizability: 32.211983 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -3.2
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 4