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

• ChemBase ID: 420424
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1sccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C19H18N2O3S/c1-23-14-5-2-4-13(10-14)19-16-12-21(8-7-17(16)24-20-19)18(22)11-15-6-3-9-25-15/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: CTOUVYPPTMXEJZ-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-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 3-(3-methoxyphenyl)-5-(2-thienylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.859896
• LogD (pH = 7.4): 2.8598962
• Log P: 2.8598962
• Molar Refractivity: 96.4506 cm^3
• Polarizability: 37.7075 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: 4.13
• LOG S: -3.8
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3