N-methyl-N-[(2-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 709461
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O3/c1-14-5-3-4-6-15(14)12-20(2)18(22)17-11-16(24-19-17)13-21-7-9-23-10-8-21/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: QKYSLZPLJAYTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-(2-methylbenzyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.48
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: -0.51

JChem

• Molar Refractivity: 93.1483 cm^3
• Polarizability: 34.9007 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.731817
• LogD (pH = 7.4): 1.8998026
• Log P: 1.9024259