3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase ID: 470206
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c12cc(SCCC(=O)NCc3ncc(nc3)C)ccc1OCCO2
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3S/c1-12-9-19-13(10-18-12)11-20-17(21)4-7-24-14-2-3-15-16(8-14)23-6-5-22-15/h2-3,8-10H,4-7,11H2,1H3,(H,20,21)
• InChIKey: YZGQHNVKWWPTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64450216
• LogD (pH = 7.4): 0.6445171
• Log P: 0.64451736
• Molar Refractivity: 91.6945 cm^3
• Polarizability: 35.837425 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.01
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6