2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase ID: 831173
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(Cc2cc(c3ncccc3)ccc2OCC(=O)O)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-23(2)10-5-11-24(16)14-18-12-17(19-6-3-4-9-22-19)7-8-20(18)27-15-21(25)26/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,25,26)
• InChIKey: HHDJORADBKQHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• Synonyms: {2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3053136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52328765
• LogD (pH = 7.4): -0.36285952
• Log P: -0.3641455
• Molar Refractivity: 105.0901 cm^3
• Polarizability: 42.306744 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -5.33
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6