1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 383615
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c(NC(=O)C(C)C)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)N1CC(CC1=O)C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C16H20N2O5/c1-9(2)15(20)17-12-5-4-11(23-3)7-13(12)18-8-10(16(21)22)6-14(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: BFGDHWAJRWCJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[5-methoxy-2-(2-methylpropanamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(isobutyrylamino)-5-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6402853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8522418
• LogD (pH = 7.4): -2.3243158
• Log P: 1.0042384
• Molar Refractivity: 83.5457 cm^3
• Polarizability: 31.680893 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: 1.68
• LOG S: -2.97
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5