N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 359303
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2c(ccc(c2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)OC
• InChI: InChI=1S/C28H32N2O5/c1-33-21-9-11-24(34-2)20(16-21)18-29-26(31)12-14-28(15-13-27(32)30-28)17-19-8-10-25(35-3)23-7-5-4-6-22(19)23/h4-11,16H,12-15,17-18H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: FJYNCQHNOPNWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,5-dimethoxybenzyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0783875
• LogD (pH = 7.4): 3.0783875
• Log P: 3.0783875
• Molar Refractivity: 133.8956 cm^3
• Polarizability: 53.236275 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: 3.71
• LOG S: -3.53
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7