N-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 322615
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H32N2O4/c1-33-23-11-10-21(25(18-23)34-2)14-17-29-26(31)12-15-28(16-13-27(32)30-28)19-22-8-5-7-20-6-3-4-9-24(20)22/h3-11,18H,12-17,19H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: NLWJGNUOJNCHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.52472
• LogD (pH = 7.4): 3.52472
• Log P: 3.52472
• Molar Refractivity: 132.1874 cm^3
• Polarizability: 52.572002 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.93
• LOG S: -4.01
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8