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

• ChemBase ID: 561455
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: c12c(noc2CCN(C1)C(C(=O)O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H16N2O5/c1-9(16(19)20)18-5-4-12-11(7-18)15(17-23-12)10-2-3-13-14(6-10)22-8-21-13/h2-3,6,9H,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: FSCONOKZFLLDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.4027154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0121765
• LogD (pH = 7.4): -1.0331795
• Log P: -1.0120498
• Molar Refractivity: 80.4498 cm^3
• Polarizability: 32.03641 Å^3
• Polar Surface Area: 85.03 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -4.88
• Polar Surface Area: 85.03 Å^2