4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-4-methylpyrrolidin-2-one

• ChemBase ID: 721038
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C18H25NO3/c1-18(14-8-9-14)12-17(20)19(13-18)10-5-11-22-16-7-4-3-6-15(16)21-2/h3-4,6-7,14H,5,8-13H2,1-2H3
• InChIKey: GTOWSAHBKKWOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-4-methylpyrrolidin-2-one
• Synonyms: 4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-4-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.20124
• LogD (pH = 7.4): 2.2012403
• Log P: 2.2012403
• Molar Refractivity: 85.2525 cm^3
• Polarizability: 33.53158 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.04
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7