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

• ChemBase ID: 863759
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(c(cnc1C)CNC1CC(=O)N(C1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cnc(n1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-20-11-17(22(14)2)12-21-16-10-19(24)23(13-16)9-8-15-4-6-18(25-3)7-5-15/h4-7,11,16,21H,8-10,12-13H2,1-3H3
• InChIKey: BMBGLMMCFNZMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7359688
• LogD (pH = 7.4): 0.22003803
• Log P: 0.7789773
• Molar Refractivity: 97.4073 cm^3
• Polarizability: 37.672142 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -2.24
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6