3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase ID: 365987
• Molecular Formular: C27H31FN4O3
• Molecular Mass: 478.5584432
• Monoisotopic Mass: 478.23801909
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(CCn2cncc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC(c2ccccc2)CCn2cncc2)CCC(=O)N1
• InChI: InChI=1S/C27H31FN4O3/c1-35-22-8-7-21(23(28)17-22)18-27(13-10-26(34)31-27)12-9-25(33)30-24(20-5-3-2-4-6-20)11-15-32-16-14-29-19-32/h2-8,14,16-17,19,24H,9-13,15,18H2,1H3,(H,30,33)(H,31,34)
• InChIKey: PLJWAWNAJPGXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(imidazol-1-yl)-1-phenylpropyl]propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0407915
• LogD (pH = 7.4): 2.5049653
• Log P: 2.573609
• Molar Refractivity: 131.2115 cm^3
• Polarizability: 50.458538 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -4.21
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10