N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 324636
• Molecular Formular: C23H26F2N2O3
• Molecular Mass: 416.4609464
• Monoisotopic Mass: 416.19114914
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2c(F)ccc(c2F)C)CCC(=O)N1
• InChI: InChI=1S/C23H26F2N2O3/c1-15-6-7-19(24)18(22(15)25)14-26-20(28)8-10-23(11-9-21(29)27-23)13-16-4-3-5-17(12-16)30-2/h3-7,12H,8-11,13-14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: PPJMYBDEBZGGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2030785
• LogD (pH = 7.4): 3.2030773
• Log P: 3.2030785
• Molar Refractivity: 109.993 cm^3
• Polarizability: 41.836224 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -3.53
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7