2-[2-({[2-(azepan-1-yl)ethyl](propan-2-yl)amino}methyl)phenoxy]acetic acid

• ChemBase ID: 646159
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: c1(CN(CCN2CCCCCC2)C(C)C)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H32N2O3/c1-17(2)22(14-13-21-11-7-3-4-8-12-21)15-18-9-5-6-10-19(18)25-16-20(23)24/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3,(H,23,24)
• InChIKey: GPPBTLJOTDSWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[2-(azepan-1-yl)ethyl](propan-2-yl)amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({[2-(azepan-1-yl)ethyl](isopropyl)amino}methyl)phenoxyacetic acid
• Synonyms: (2-{[(2-azepan-1-ylethyl)(isopropyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6400008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3568565
• LogD (pH = 7.4): 0.58597183
• Log P: 0.5846778
• Molar Refractivity: 101.078 cm^3
• Polarizability: 39.61677 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -5.48
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9