3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase ID: 616606
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)9-8-14-5-3-6-15(13-14)17(22)19-10-12-20-11-4-7-16(20)21/h3,5-6,13,23H,4,7-12H2,1-2H3,(H,19,22)
• InChIKey: GZWVNPFSVNQNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1831355
• LogD (pH = 7.4): 1.1831357
• Log P: 1.1831357
• Molar Refractivity: 90.4476 cm^3
• Polarizability: 34.445114 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7