3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide

• ChemBase ID: 639654
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(=O)N(C2)c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-18-10-8-15(12-19(18)27-2)9-11-20(24)22-16-13-21(25)23(14-16)17-6-4-3-5-7-17/h3-8,10,12,16H,9,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: YHDJZGCJYOYAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• Synonyms: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.05856
• LogD (pH = 7.4): 2.05856
• Log P: 2.05856
• Molar Refractivity: 101.4903 cm^3
• Polarizability: 39.529415 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.44
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7