3-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 498737
• Molecular Formular: C18H17N5O5
• Molecular Mass: 383.35808
• Monoisotopic Mass: 383.12296867
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(=O)NC)c1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O5/c1-19-17(24)18-20-15(21-28-18)8-23-5-4-12-11(7-23)16(22-27-12)10-2-3-13-14(6-10)26-9-25-13/h2-3,6H,4-5,7-9H2,1H3,(H,19,24)
• InChIKey: PGBHHUGSCBRZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611391
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1664137
• LogD (pH = 7.4): 1.2292452
• Log P: 1.2301328
• Molar Refractivity: 98.063 cm^3
• Polarizability: 37.297695 Å^3
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.67
• LOG S: -2.57
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 4