N-[(2R)-1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide

• ChemBase ID: 513777
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](NC(=O)C)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CC[C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)NC(=O)C
• InChI: InChI=1S/C19H21N3O5/c1-3-14(20-11(2)23)19(24)22-7-6-15-13(9-22)18(21-27-15)12-4-5-16-17(8-12)26-10-25-16/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,20,23)/t14-/m1/s1
• InChIKey: CWPKVTZOTURUBA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R)-1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxobutan-2-yl]acetamide
• Synonyms: N-((1R)-1-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}propyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.102284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87958264
• LogD (pH = 7.4): 0.8795754
• Log P: 0.87958306
• Molar Refractivity: 95.9639 cm^3
• Polarizability: 38.019382 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.88
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 4