N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 646410
• Molecular Formular: C18H28FN3O2
• Molecular Mass: 337.4322232
• Monoisotopic Mass: 337.21655537
• SMILES: c1(NC(=O)CCC(=O)NCC(CN(C)C)(C)C)c(ccc(c1)C)F
• Canonical SMILES: CN(CC(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)(C)C)C
• InChI: InChI=1S/C18H28FN3O2/c1-13-6-7-14(19)15(10-13)21-17(24)9-8-16(23)20-11-18(2,3)12-22(4)5/h6-7,10H,8-9,11-12H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: QXTKXQMNNWPDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1719995
• LogD (pH = 7.4): 0.24556819
• Log P: 2.158955
• Molar Refractivity: 95.4346 cm^3
• Polarizability: 35.949093 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.75
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8