2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile

• ChemBase ID: 455265
• Molecular Formular: C21H15N3O4
• Molecular Mass: 373.3615
• Monoisotopic Mass: 373.10625598
• SMILES: c12c(noc2CCN(C(=O)c2c(C#N)cccc2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H15N3O4/c22-10-14-3-1-2-4-15(14)21(25)24-8-7-17-16(11-24)20(23-28-17)13-5-6-18-19(9-13)27-12-26-18/h1-6,9H,7-8,11-12H2
• InChIKey: HLZWTBSNTBCYMI-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]pyridine-5-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzonitrile
• Synonyms: 2-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.60385
• LogD (pH = 7.4): 2.6038504
• Log P: 2.6038504
• Molar Refractivity: 100.5346 cm^3
• Polarizability: 38.78282 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.86
• LOG S: -2.92
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 2