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

• ChemBase ID: 735805
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(=O)N(CCNC(=O)c2cc(CCC(O)(C)C)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-17(2,23)7-6-13-4-3-5-14(12-13)15(21)18-8-10-20-11-9-19-16(20)22/h3-5,12,23H,6-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: NUQWKPOIRSTZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609074
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.67473817
• LogD (pH = 7.4): 0.67473817
• Log P: 0.6747384
• Molar Refractivity: 89.1567 cm^3
• Polarizability: 33.754086 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.89
• LOG S: -2.29
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7