2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 558594
• Molecular Formular: C18H28FN3O
• Molecular Mass: 321.4328232
• Monoisotopic Mass: 321.22164075
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNC(CN1CCCCCC1)C
• Canonical SMILES: CC(CN1CCCCCC1)NCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C18H28FN3O/c1-14-11-16(19)7-8-17(14)21-18(23)12-20-15(2)13-22-9-5-3-4-6-10-22/h7-8,11,15,20H,3-6,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: SVLAYSNQZYIEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-{[1-(azepan-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-[(2-azepan-1-yl-1-methylethyl)amino]-N-(4-fluoro-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.864798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19282374
• LogD (pH = 7.4): 1.4246932
• Log P: 3.1056845
• Molar Refractivity: 93.4938 cm^3
• Polarizability: 35.520874 Å^3
• Polar Surface Area: 44.37 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: 3.35
• LOG S: -4.41
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6