3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]benzamide

• ChemBase ID: 562982
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CCC1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C1CCC(N1C)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)10-9-13-5-4-6-14(11-13)17(22)19-12-15-7-8-16(21)20(15)3/h4-6,11,15,23H,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: TUDMJOAQKSFEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-5-oxo-2-pyrrolidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2429026
• LogD (pH = 7.4): 1.2429029
• Log P: 1.2429029
• Molar Refractivity: 90.1178 cm^3
• Polarizability: 34.44511 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.95
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6