N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 758121
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c(nc(o1)CC)C)C(=O)Nc1cc(NC(=O)c2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C21H21N3O4/c1-4-18-22-13(2)19(28-18)21(26)23-15-10-11-17(27-3)16(12-15)24-20(25)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: BJULAVFUUWBLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[3-(benzoylamino)-4-methoxyphenyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.204699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8162062
• LogD (pH = 7.4): 2.8161428
• Log P: 2.8162074
• Molar Refractivity: 107.8342 cm^3
• Polarizability: 39.442 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.45
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6