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

• ChemBase ID: 323959
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: c12c(noc1CCN(C2)CC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N2O5/c18-14(19)7-17-4-3-11-10(6-17)15(16-22-11)9-1-2-12-13(5-9)21-8-20-12/h1-2,5H,3-4,6-8H2,(H,18,19)
• InChIKey: NWYOZYZDMGWKOL-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]acetic acid
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
• Synonyms: [3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3376063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5779254
• LogD (pH = 7.4): -1.6144495
• Log P: -1.5776416
• Molar Refractivity: 75.9559 cm^3
• Polarizability: 30.203634 Å^3
• Polar Surface Area: 85.03 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: 1.18
• LOG S: -4.48
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3