1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine

• ChemBase ID: 417295
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c12c(noc1CCN(C2)CCC1N(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCC1CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-25-13-5-8-18(25)11-14-26-15-12-22-21(16-26)23(24-27-22)20-10-4-7-17-6-2-3-9-19(17)20/h2-4,6-7,9-10,18H,5,8,11-16H2,1H3
• InChIKey: IGUVZIWATROVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• IUPAC Traditional name: 1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• Synonyms: 5-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6832533
• LogD (pH = 7.4): 0.90712476
• Log P: 3.5770974
• Molar Refractivity: 110.6503 cm^3
• Polarizability: 44.825977 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -3.87
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4