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

• ChemBase ID: 325314
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c12c(noc2CCN(c2c(C(=O)N)cccn2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N4O4/c20-18(24)12-2-1-6-21-19(12)23-7-5-14-13(9-23)17(22-27-14)11-3-4-15-16(8-11)26-10-25-15/h1-4,6,8H,5,7,9-10H2,(H2,20,24)
• InChIKey: VKEHGTSEINRVSG-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]pyridin-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carboxamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.736837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6500158
• LogD (pH = 7.4): 1.7832143
• Log P: 1.7852309
• Molar Refractivity: 97.6048 cm^3
• Polarizability: 37.135853 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -4.05
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 3