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

• ChemBase ID: 770317
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(NC(=O)CCc2cc(no2)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1cccc(c1)C)CCc1onc(c1)O
• InChI: InChI=1S/C21H21N3O4/c1-14-5-4-6-15(11-14)13-22-21(27)17-7-2-3-8-18(17)23-19(25)10-9-16-12-20(26)24-28-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: HIQKOGSUIDBXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9695067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7463334
• LogD (pH = 7.4): 2.535809
• Log P: 3.8716068
• Molar Refractivity: 107.6407 cm^3
• Polarizability: 39.283424 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.05
• LOG S: -4.57
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 7