N-[(3,5-dimethoxyphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 384077
• Molecular Formular: C24H29FN2O5
• Molecular Mass: 444.4958632
• Monoisotopic Mass: 444.20605026
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2cc(cc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(c(c2)OC)F)cc(c1)OC
• InChI: InChI=1S/C24H29FN2O5/c1-30-18-10-17(11-19(13-18)31-2)15-26-22(28)6-8-24(9-7-23(29)27-24)14-16-4-5-20(25)21(12-16)32-3/h4-5,10-13H,6-9,14-15H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: GRIDCRFJVWNVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(3,5-dimethoxyphenyl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(3,5-dimethoxybenzyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2316127
• LogD (pH = 7.4): 2.2316122
• Log P: 2.2316127
• Molar Refractivity: 117.6618 cm^3
• Polarizability: 45.44048 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -3.0
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7