[1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol

• ChemBase ID: 779171
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c23-17-19-7-2-1-5-9-22(19)16-18-6-3-4-8-20(18)25-15-12-21-10-13-24-14-11-21/h3-4,6,8,19,23H,1-2,5,7,9-17H2
• InChIKey: RUOTZOTVUIKCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol
• IUPAC Traditional name: [1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)azepan-2-yl]methanol
• Synonyms: {1-[2-(2-morpholin-4-ylethoxy)benzyl]azepan-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0074787
• LogD (pH = 7.4): 0.654665
• Log P: 2.2217152
• Molar Refractivity: 100.863 cm^3
• Polarizability: 39.69031 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -2.77
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7