N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide

• ChemBase ID: 495613
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N(C(=O)c1cc(NC(=O)CCc2cc(no2)O)ccc1)c1c(cccc1C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc1c(C)cccc1C)CCc1onc(c1)O
• InChI: InChI=1S/C21H21N3O4/c1-13-5-3-6-14(2)20(13)23-21(27)15-7-4-8-16(11-15)22-18(25)10-9-17-12-19(26)24-28-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: RAXQXDQIRWSEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]benzamide
• Synonyms: N-(2,6-dimethylphenyl)-3-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9695067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9028502
• LogD (pH = 7.4): 2.6923277
• Log P: 4.0281234
• Molar Refractivity: 109.6277 cm^3
• Polarizability: 39.387688 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.77
• LOG S: -3.48
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6