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

• ChemBase ID: 718588
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(noc2CCN(C1)C(=O)NCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O4/c1-2-17-16(20)19-6-5-12-11(8-19)15(18-23-12)10-3-4-13-14(7-10)22-9-21-13/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: ITUQRJNZCKDHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-ethyl-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1405178
• LogD (pH = 7.4): 1.1405181
• Log P: 1.1405181
• Molar Refractivity: 82.4645 cm^3
• Polarizability: 32.40903 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.42
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 1