2-{2-[(4-hydroxyazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid

• ChemBase ID: 504751
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C19H23N3O4/c23-16-3-1-9-22(10-6-16)12-15-11-14(19-20-7-2-8-21-19)4-5-17(15)26-13-18(24)25/h2,4-5,7-8,11,16,23H,1,3,6,9-10,12-13H2,(H,24,25)
• InChIKey: LFQBUJITMKGDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-hydroxyazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(4-hydroxyazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxyacetic acid
• Synonyms: {2-[(4-hydroxyazepan-1-yl)methyl]-4-pyrimidin-2-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2299688
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4549725
• LogD (pH = 7.4): -1.4815999
• Log P: -1.4545063
• Molar Refractivity: 107.5928 cm^3
• Polarizability: 37.994015 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.85
• LOG S: -4.6
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 6