N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 734829
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1noc(c1)C(C)C)C)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-5-22-15-7-6-13(18)8-12(15)10-20(4)17(21)14-9-16(11(2)3)23-19-14/h6-9,11H,5,10H2,1-4H3
• InChIKey: ILKYYLWIEFNUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-ethoxyphenyl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(5-chloro-2-ethoxybenzyl)-5-isopropyl-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.636345
• LogD (pH = 7.4): 3.636345
• Log P: 3.636345
• Molar Refractivity: 90.7743 cm^3
• Polarizability: 34.136013 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.83
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6