1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 493395
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H18N2O5/c1-3-13(18)16-11-7-10(4-5-12(11)22-2)17-8-9(15(20)21)6-14(17)19/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,18)(H,20,21)
• InChIKey: CZGOJEIAXPYJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-methoxy-3-(propionylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4667375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5623769
• LogD (pH = 7.4): -2.9238076
• Log P: 0.46125212
• Molar Refractivity: 78.9712 cm^3
• Polarizability: 29.853931 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.1
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5