2-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]acetamide

• ChemBase ID: 671913
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: N1(CCCCOc2c(CNCC(=O)N)cccc2)CCOCC1
• Canonical SMILES: NC(=O)CNCc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c18-17(21)14-19-13-15-5-1-2-6-16(15)23-10-4-3-7-20-8-11-22-12-9-20/h1-2,5-6,19H,3-4,7-14H2,(H2,18,21)
• InChIKey: VZLYILZWHOUVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]acetamide
• IUPAC Traditional name: 2-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]acetamide
• Synonyms: 2-{[2-(4-morpholin-4-ylbutoxy)benzyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.902761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7016082
• LogD (pH = 7.4): -0.38376412
• Log P: 0.42243055
• Molar Refractivity: 90.2796 cm^3
• Polarizability: 35.483788 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.23
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 10