N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase ID: 765370
• Molecular Formular: C20H32FN3O
• Molecular Mass: 349.4859832
• Monoisotopic Mass: 349.25294088
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC(CN1CCCCCC1)(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC(CN1CCCCCC1)(C)C)C
• InChI: InChI=1S/C20H32FN3O/c1-20(2,15-24-13-9-5-6-10-14-24)22-19(25)18(23(3)4)16-11-7-8-12-17(16)21/h7-8,11-12,18H,5-6,9-10,13-15H2,1-4H3,(H,22,25)
• InChIKey: LIXBUTOVJQVEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• Synonyms: N-[2-(1-azepanyl)-1,1-dimethylethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7145894
• LogD (pH = 7.4): 1.258561
• Log P: 3.1747487
• Molar Refractivity: 101.185 cm^3
• Polarizability: 39.286343 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.73
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6