1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 469236
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c12c(noc1CCN(C2)C(=O)CCSC)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O4S/c1-24-7-5-16(20)19-6-4-13-12(9-19)17(18-23-13)11-2-3-14-15(8-11)22-10-21-14/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: OAINDCFSBWJJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9517226
• LogD (pH = 7.4): 1.951723
• Log P: 1.951723
• Molar Refractivity: 91.2237 cm^3
• Polarizability: 36.16258 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.65
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3