N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 610502
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc3oc(nc3cc2)SCC)CC1
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H17N3O4S2/c1-2-22-14-16-11-4-3-10(9-12(11)21-14)15-13(18)17-5-7-23(19,20)8-6-17/h3-4,9H,2,5-8H2,1H3,(H,15,18)
• InChIKey: YTWGEKNAQNYYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.780273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8972361
• LogD (pH = 7.4): 0.8972346
• Log P: 0.8972363
• Molar Refractivity: 88.688 cm^3
• Polarizability: 35.62495 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.38
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3