4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 535669
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C1(=O)N(CC(C1)NCc1n(ccn1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C18H24N4O/c1-21-11-9-19-17(21)13-20-16-12-18(23)22(14-16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11,16,20H,5,8,10,12-14H2,1H3
• InChIKey: XTNAEYBIMQGEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.014282087
• LogD (pH = 7.4): 1.2695524
• Log P: 1.4113178
• Molar Refractivity: 90.5539 cm^3
• Polarizability: 35.23472 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7