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

• ChemBase ID: 432309
• Molecular Formular: C17H19N3O6S
• Molecular Mass: 393.41426
• Monoisotopic Mass: 393.09945634
• SMILES: c12c(noc2CCN(C(=O)C(NS(=O)(=O)C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O6S/c1-10(19-27(2,22)23)17(21)20-6-5-13-12(8-20)16(18-26-13)11-3-4-14-15(7-11)25-9-24-14/h3-4,7,10,19H,5-6,8-9H2,1-2H3
• InChIKey: KCOLJWFAVBTEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.136147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1479097
• LogD (pH = 7.4): -0.14860623
• Log P: -0.14790055
• Molar Refractivity: 95.0409 cm^3
• Polarizability: 38.499687 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.31
• LOG S: -3.64
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 3