1-[2-(4-methoxyphenyl)ethyl]-4-[(oxan-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 398725
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CC(C1)NC1CCOCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-22-17-4-2-14(3-5-17)6-9-20-13-16(12-18(20)21)19-15-7-10-23-11-8-15/h2-5,15-16,19H,6-13H2,1H3
• InChIKey: RRCFRAHYFZHHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-4-[(oxan-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrrolidin-2-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-4-(tetrahydro-2H-pyran-4-ylamino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2730608
• LogD (pH = 7.4): -1.0385811
• Log P: 0.86741835
• Molar Refractivity: 89.1005 cm^3
• Polarizability: 35.071648 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -1.24
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5