4-(3-hydroxy-3-methylbutyl)-N-(2-oxopyrrolidin-3-yl)benzamide

• ChemBase ID: 639313
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(NC1C(=O)NCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCNC1=O
• InChI: InChI=1S/C16H22N2O3/c1-16(2,21)9-7-11-3-5-12(6-4-11)14(19)18-13-8-10-17-15(13)20/h3-6,13,21H,7-10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: RZLXUGMOCWDGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxopyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxopyrrolidin-3-yl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-(2-oxo-3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846924
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7057017
• LogD (pH = 7.4): 0.70570165
• Log P: 0.7057018
• Molar Refractivity: 80.7072 cm^3
• Polarizability: 30.7701 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.88
• LOG S: -1.88
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5