1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 775509
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1[nH]cnc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-17(21-12-20-13)10-19-15-9-18(23)22(11-15)8-7-14-3-5-16(24-2)6-4-14/h3-6,12,15,19H,7-11H2,1-2H3,(H,20,21)
• InChIKey: FWYWAPDUCNSNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8810107
• LogD (pH = 7.4): 0.019800795
• Log P: 0.5636067
• Molar Refractivity: 92.6614 cm^3
• Polarizability: 35.913742 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -1.95
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6