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

• ChemBase ID: 576927
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C1CCN(C1)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)23-7-5-15(10-23)21(25)24-8-6-17-16(11-24)20(22-28-17)14-3-4-18-19(9-14)27-12-26-18/h3-4,9,13,15H,5-8,10-12H2,1-2H3
• InChIKey: BAVLIQZJEXNGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(1-isopropylpyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5322719
• LogD (pH = 7.4): -0.28632975
• Log P: 1.8649273
• Molar Refractivity: 104.2812 cm^3
• Polarizability: 41.257637 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.03
• LOG S: -3.73
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3