N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 629063
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(=O)cccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H25N3O4/c1-28-18-7-5-16(6-8-18)9-12-24-15-17(14-21(24)27)22-19(25)10-13-23-11-3-2-4-20(23)26/h2-8,11,17H,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: BPLHAHGUQNKSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxopyridin-1-yl)propanamide
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(2-oxopyridin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47137818
• LogD (pH = 7.4): 0.4713782
• Log P: 0.4713782
• Molar Refractivity: 106.3765 cm^3
• Polarizability: 40.3313 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.46
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 8