2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 497774
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1ccc(F)cc1)CN1CCCCCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)COc1ccc(cc1CN1CCCCCC1)c1ncccn1
• InChI: InChI=1S/C26H29FN4O2/c27-23-9-6-20(7-10-23)17-30-25(32)19-33-24-11-8-21(26-28-12-5-13-29-26)16-22(24)18-31-14-3-1-2-4-15-31/h5-13,16H,1-4,14-15,17-19H2,(H,30,32)
• InChIKey: LYUAWTNKAAUXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-[2-(1-azepanylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-(4-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.446519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0404727
• LogD (pH = 7.4): 2.7582555
• Log P: 4.190176
• Molar Refractivity: 137.5148 cm^3
• Polarizability: 49.145405 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.19
• LOG S: -5.0
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8