1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 856990
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(N1CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H27N3O2/c1-16(23-12-5-6-13-23)9-10-20(25)24-14-11-19-18(15-24)21(22-26-19)17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: GIWOYQPAKUPLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: 1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• Synonyms: 3-phenyl-5-(4-pyrrolidin-1-ylpentanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9269618
• LogD (pH = 7.4): 0.14447606
• Log P: 2.509891
• Molar Refractivity: 103.2188 cm^3
• Polarizability: 40.643406 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.9
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5