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

• ChemBase ID: 746757
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12c(noc2CCN(C1)C(=O)NCCCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-2-3-7-19-18(22)21-8-6-14-13(10-21)17(20-25-14)12-4-5-15-16(9-12)24-11-23-15/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,22)
• InChIKey: XULMGFLSLKTQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1076088
• LogD (pH = 7.4): 2.107609
• Log P: 2.1076093
• Molar Refractivity: 91.5895 cm^3
• Polarizability: 36.08132 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -4.22
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2