3-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine

• ChemBase ID: 645417
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(noc1CCN(C2)C(Cc1cnccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c1-14(9-15-3-2-7-22-11-15)24-8-6-18-17(12-24)21(23-27-18)16-4-5-19-20(10-16)26-13-25-19/h2-5,7,10-11,14H,6,8-9,12-13H2,1H3
• InChIKey: HXCYVSZYYZOFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC Traditional name: 3-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[1-methyl-2-(3-pyridinyl)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04779583
• LogD (pH = 7.4): 1.7094873
• Log P: 2.8787222
• Molar Refractivity: 101.5008 cm^3
• Polarizability: 40.106956 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.28
• LOG S: -2.2
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4