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

• ChemBase ID: 504550
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c(noc2CCN(C(=O)C2N(CC=C)CCC2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O4/c1-2-8-23-9-3-4-16(23)21(25)24-10-7-17-15(12-24)20(22-28-17)14-5-6-18-19(11-14)27-13-26-18/h2,5-6,11,16H,1,3-4,7-10,12-13H2
• InChIKey: UGCYOVSGZPWISE-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]-1-(prop-2-en-1-yl)pyrrolidine
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidine
• Synonyms: 5-(1-allylprolyl)-3-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17530274
• LogD (pH = 7.4): 1.7986311
• Log P: 2.1340816
• Molar Refractivity: 104.0205 cm^3
• Polarizability: 41.014694 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.89
• LOG S: -3.6
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4