N-[(2-ethoxypyridin-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 523799
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(nccc1)OCC)(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-4-21-13-10(6-5-7-16-13)8-17-12(19)11-9-22-15(2,3)14(20)18-11/h5-7,11H,4,8-9H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: RMHYSTRJZSJIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.804322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.783737
• LogD (pH = 7.4): 0.7841908
• Log P: 0.7843501
• Molar Refractivity: 85.814 cm^3
• Polarizability: 33.311848 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.34
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5