N-{2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase ID: 392592
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: N1(CC(COc2cc(CNCCNC(=O)C)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCNC(=O)C
• InChI: InChI=1S/C20H33N3O3/c1-17(24)22-10-9-21-14-18-7-6-8-20(13-18)26-16-19(25)15-23-11-4-2-3-5-12-23/h6-8,13,19,21,25H,2-5,9-12,14-16H2,1H3,(H,22,24)
• InChIKey: ITEOJKXTQZRNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}acetamide
• Synonyms: N-[2-({3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068059
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.2083983
• LogD (pH = 7.4): -2.208417
• Log P: 1.0790305
• Molar Refractivity: 103.8874 cm^3
• Polarizability: 40.93417 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.84
• LOG S: -1.37
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10