5-[2-(ethylamino)ethyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 641484
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: N1(C(=O)CCC1CCNCC)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-2-19-11-10-15-8-9-18(22)21(15)12-17-20-16(13-23-17)14-6-4-3-5-7-14/h3-7,13,15,19H,2,8-12H2,1H3
• InChIKey: LGXVAOBFHWNSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(ethylamino)ethyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(ethylamino)ethyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• Synonyms: 5-[2-(ethylamino)ethyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9854959
• LogD (pH = 7.4): -0.51848906
• Log P: 2.245706
• Molar Refractivity: 93.0754 cm^3
• Polarizability: 37.637955 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -2.63
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5