2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 502677
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(onc(c1)CC)CN(Cc1c(OCC(=O)N2CCCCC2)cccc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccccc1OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-18-13-19(27-22-18)15-23(2)14-17-9-5-6-10-20(17)26-16-21(25)24-11-7-4-8-12-24/h5-6,9-10,13H,3-4,7-8,11-12,14-16H2,1-2H3
• InChIKey: QUKQEXKTIPEWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• Synonyms: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1618463
• LogD (pH = 7.4): 2.4495468
• Log P: 2.5666559
• Molar Refractivity: 106.0566 cm^3
• Polarizability: 40.601154 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -4.09
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8