methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-oxopentanoate

• ChemBase ID: 551009
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: c12c(noc1CCN(C2)C(=O)CCCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O6/c1-24-18(23)4-2-3-17(22)21-8-7-14-13(10-21)19(20-27-14)12-5-6-15-16(9-12)26-11-25-15/h5-6,9H,2-4,7-8,10-11H2,1H3
• InChIKey: RMJDVESXZCBQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-oxopentanoate
• Synonyms: methyl 5-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3089048
• LogD (pH = 7.4): 1.3089051
• Log P: 1.3089051
• Molar Refractivity: 94.4059 cm^3
• Polarizability: 37.59074 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.15
• LOG S: -2.53
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 5