3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide

• ChemBase ID: 385908
• Molecular Formular: C23H28FN3O4
• Molecular Mass: 429.4845232
• Monoisotopic Mass: 429.20638461
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC(Oc2cnccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC(Oc2cccnc2)C)CCC(=O)N1
• InChI: InChI=1S/C23H28FN3O4/c1-16(31-19-4-3-11-25-15-19)14-26-21(28)7-9-23(10-8-22(29)27-23)13-17-5-6-18(30-2)12-20(17)24/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: AMGZZQKVDZXPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.26146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5976124
• LogD (pH = 7.4): 1.6644926
• Log P: 1.6654344
• Molar Refractivity: 112.9369 cm^3
• Polarizability: 43.869923 Å^3
• Polar Surface Area: 89.55 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -2.81
• Polar Surface Area: 89.55 Å^2