1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 760940
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c(C2CN(C(=O)C2)CCOC)[nH]cc1c1cc2c(cc1)CCCC2
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]cc(n1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-25-9-8-23-13-17(11-19(23)24)20-21-12-18(22-20)16-7-6-14-4-2-3-5-15(14)10-16/h6-7,10,12,17H,2-5,8-9,11,13H2,1H3,(H,21,22)
• InChIKey: PNGPTSGSPFWXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-[4-(5,6,7,8-tetrahydro-2-naphthalenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.237412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4133742
• LogD (pH = 7.4): 2.6579518
• Log P: 2.6622593
• Molar Refractivity: 97.3402 cm^3
• Polarizability: 38.63706 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.28
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5