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

• ChemBase ID: 513591
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c12c(noc1CCN(C2)C(=O)CSC)c1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C16H18N2O3S/c1-20-12-5-3-4-11(8-12)16-13-9-18(15(19)10-22-2)7-6-14(13)21-17-16/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: CYHIHRHDWVXMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7262493
• LogD (pH = 7.4): 1.7262496
• Log P: 1.7262496
• Molar Refractivity: 87.319 cm^3
• Polarizability: 34.366234 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -2.63
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2