N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 787187
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: n1c(onc1COC)c1cnc(NCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O4/c1-22-9-16-20-17(25-21-16)12-3-5-15(19-8-12)18-7-11-2-4-13-14(6-11)24-10-23-13/h2-6,8H,7,9-10H2,1H3,(H,18,19)
• InChIKey: JEAKVCRTQUXTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.426294
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3764977
• LogD (pH = 7.4): 2.4879363
• Log P: 2.4895697
• Molar Refractivity: 101.5834 cm^3
• Polarizability: 34.26962 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.54
• LOG S: -3.51
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 5