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

• ChemBase ID: 728109
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N2O4/c1-32-23-10-9-22(24(16-23)33-2)18-28-25(30)11-13-27(14-12-26(31)29-27)17-19-7-8-20-5-3-4-6-21(20)15-19/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: KDRRBLDIOVIQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2360587
• LogD (pH = 7.4): 3.2360587
• Log P: 3.236059
• Molar Refractivity: 127.4324 cm^3
• Polarizability: 50.725307 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: 3.79
• LOG S: -3.72
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7