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

• ChemBase ID: 618998
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C24H30N2O4/c1-17-4-6-18(7-5-17)15-24(13-11-23(28)26-24)12-10-22(27)25-16-19-8-9-20(29-2)21(14-19)30-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: JDGHHDOJAFADRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7600033
• LogD (pH = 7.4): 2.7600033
• Log P: 2.7600036
• Molar Refractivity: 116.0234 cm^3
• Polarizability: 44.98193 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.03
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7