2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 563721
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(C2CN(CC(=O)NCCc3ccc(cc3)OC)CC2)cncc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCC(C1)n1cncc1
• InChI: InChI=1S/C18H24N4O2/c1-24-17-4-2-15(3-5-17)6-8-20-18(23)13-21-10-7-16(12-21)22-11-9-19-14-22/h2-5,9,11,14,16H,6-8,10,12-13H2,1H3,(H,20,23)
• InChIKey: IWNJNVSWNSTYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)pyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3569565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6867578
• LogD (pH = 7.4): 0.38162667
• Log P: 0.79547805
• Molar Refractivity: 93.1295 cm^3
• Polarizability: 35.91152 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: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7