2-(2H-1,3-benzodioxol-5-yl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 752552
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: n1c(onc1C(C)C)c1cnc(c2cc3c(OCO3)cc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H15N3O3/c1-10(2)16-19-17(23-20-16)12-3-5-13(18-8-12)11-4-6-14-15(7-11)22-9-21-14/h3-8,10H,9H2,1-2H3
• InChIKey: OKJGZIBORZIYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.42
• LOG S: -4.38
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 93.9757 cm^3
• Polarizability: 33.676846 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0387344
• LogD (pH = 7.4): 4.039994
• Log P: 4.0400095