N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 637560
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: N1C(C(=O)N(Cc2cc3c(non3)cc2)C)CSC(C1=O)(C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H18N4O3S/c1-15(2)14(21)16-12(8-23-15)13(20)19(3)7-9-4-5-10-11(6-9)18-22-17-10/h4-6,12H,7-8H2,1-3H3,(H,16,21)
• InChIKey: XSOUSKKQVDJVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78212535
• LogD (pH = 7.4): 0.7819939
• Log P: 0.782127
• Molar Refractivity: 87.4191 cm^3
• Polarizability: 34.3242 Å^3
• Polar Surface Area: 88.33 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: 0.12
• LOG S: -3.05
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3