{[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methyl}(benzyl)methylamine

• ChemBase ID: 429879
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H27N3O2/c1-22(15-17-10-6-5-7-11-17)16-18-14-19(21-25-18)20(24)23-12-8-3-2-4-9-13-23/h5-7,10-11,14H,2-4,8-9,12-13,15-16H2,1H3
• InChIKey: YKKSSUVUKANDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methyl}(benzyl)methylamine
• IUPAC Traditional name: {[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methyl}(benzyl)methylamine
• Synonyms: 1-[3-(1-azocanylcarbonyl)-5-isoxazolyl]-N-benzyl-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7834384
• LogD (pH = 7.4): 3.184654
• Log P: 3.3470085
• Molar Refractivity: 100.3766 cm^3
• Polarizability: 37.953682 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -2.2
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5