3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(naphthalen-1-yl)ethyl]propanamide

• ChemBase ID: 320180
• Molecular Formular: C27H29FN2O3
• Molecular Mass: 448.5291632
• Monoisotopic Mass: 448.21622102
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCc2c3c(ccc2)cccc3)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2cccc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C27H29FN2O3/c1-33-24-17-19(9-10-23(24)28)18-27(15-12-26(32)30-27)14-11-25(31)29-16-13-21-7-4-6-20-5-2-3-8-22(20)21/h2-10,17H,11-16,18H2,1H3,(H,29,31)(H,30,32)
• InChIKey: FACYUGLABMLZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.825093
• LogD (pH = 7.4): 3.825093
• Log P: 3.8250933
• Molar Refractivity: 125.9406 cm^3
• Polarizability: 49.69065 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -4.47
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8