4-[2-(propan-2-ylsulfanyl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 431393
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: N1(c2c(OCC1=O)cccn2)CCSC(C)C
• Canonical SMILES: CC(SCCN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C12H16N2O2S/c1-9(2)17-7-6-14-11(15)8-16-10-4-3-5-13-12(10)14/h3-5,9H,6-8H2,1-2H3
• InChIKey: IJGWYKADMCXRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-ylsulfanyl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[2-(isopropylsulfanyl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-(isopropylthio)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3533545
• LogD (pH = 7.4): 1.3536575
• Log P: 1.3536613
• Molar Refractivity: 68.4893 cm^3
• Polarizability: 26.541754 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.21
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4