(2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase ID: 695950
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: n1c(noc1CN(Cc1cc2c(OCO2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O3/c1-21(9-12-4-5-14-15(7-12)23-11-22-14)10-16-19-17(20-24-16)13-3-2-6-18-8-13/h2-8H,9-11H2,1H3
• InChIKey: PSEMQHBDDLEEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2388165
• LogD (pH = 7.4): 2.3547797
• Log P: 2.4265153
• Molar Refractivity: 98.1775 cm^3
• Polarizability: 33.93474 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.14
• LOG S: -3.24
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5