N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide

• ChemBase ID: 471016
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: C(=O)(N(C(c1nocc1)C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N(C(c1nocc1)C)C)OC
• InChI: InChI=1S/C17H21N3O5/c1-11(13-7-8-25-19-13)20(2)17(22)10-16(21)18-14-9-12(23-3)5-6-15(14)24-4/h5-9,11H,10H2,1-4H3,(H,18,21)
• InChIKey: WJGKQLLRLLKJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,5-dimethoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanediamide
• Synonyms: N'-(2,5-dimethoxyphenyl)-N-(1-isoxazol-3-ylethyl)-N-methylmalonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.167506
• LogD (pH = 7.4): 1.1674944
• Log P: 1.1675062
• Molar Refractivity: 91.8334 cm^3
• Polarizability: 34.477127 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -3.16
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7