N,6,6-trimethyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase ID: 478698
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1NC(=O)C(SC1)(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-8(2)11-16-10(17-21-11)6-18(5)12(19)9-7-22-14(3,4)13(20)15-9/h8-9H,6-7H2,1-5H3,(H,15,20)
• InChIKey: ZFEIKKWZYHNGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6,6-trimethyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6,6-trimethyl-5-oxo-3-thiomorpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.605281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9562416
• LogD (pH = 7.4): 0.9559974
• Log P: 0.95624477
• Molar Refractivity: 85.1112 cm^3
• Polarizability: 32.30532 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.52
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4