N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 394259
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)OC)O)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)9-20-11-14(8-17(20)22)18(23)19(3)10-13-5-6-16(24-4)15(21)7-13/h5-7,12,14,21H,8-11H2,1-4H3
• InChIKey: UNLWVPPLTVFOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(3-hydroxy-4-methoxybenzyl)-1-isobutyl-N-methyl-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.850244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1706486
• LogD (pH = 7.4): 1.1691408
• Log P: 1.170668
• Molar Refractivity: 91.657 cm^3
• Polarizability: 35.413586 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.69
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6