N'-(3-ethylphenyl)-N-(3-hydroxy-2,2-dimethylpropyl)butanediamide

• ChemBase ID: 617170
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CCC(=O)Nc1cccc(c1)CC)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-13-6-5-7-14(10-13)19-16(22)9-8-15(21)18-11-17(2,3)12-20/h5-7,10,20H,4,8-9,11-12H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: FXOZJRAESXLMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-(3-hydroxy-2,2-dimethylpropyl)butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-(3-hydroxy-2,2-dimethylpropyl)succinamide
• Synonyms: N-(3-ethylphenyl)-N'-(3-hydroxy-2,2-dimethylpropyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122602
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7520752
• LogD (pH = 7.4): 1.7520752
• Log P: 1.7520753
• Molar Refractivity: 88.0924 cm^3
• Polarizability: 33.534943 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.36
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8