N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 501792
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(12-10-17-7-4-3-5-8-17)16-19-13-20(23-27-19)21(26)25(2)15-18-9-6-11-22-14-18/h3-9,11,13-14H,10,12,15-16H2,1-2H3
• InChIKey: MSDBGMOUDCDYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08328786
• LogD (pH = 7.4): 1.8780935
• Log P: 2.402967
• Molar Refractivity: 106.2433 cm^3
• Polarizability: 39.93443 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: 0.45
• LOG S: -0.94
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8