5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 501274
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CCc1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(15-17-8-4-3-5-9-17)16-19-14-20(23-27-19)21(26)25(2)13-11-18-10-6-7-12-22-18/h3-10,12,14H,11,13,15-16H2,1-2H3
• InChIKey: GCZCKBIQCKUJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(2-pyridin-2-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82516074
• LogD (pH = 7.4): 2.2698233
• Log P: 2.4327903
• Molar Refractivity: 105.6655 cm^3
• Polarizability: 40.01111 Å^3
• Polar Surface Area: 62.47 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: 0.63
• LOG S: -1.09
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8