3-butanamido-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase ID: 659746
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(cc(o1)CNC(=O)c1cc(NC(=O)CCC)ccc1)c1ncccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-2-6-19(25)23-15-8-5-7-14(11-15)20(26)22-13-16-12-18(24-27-16)17-9-3-4-10-21-17/h3-5,7-12H,2,6,13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: UUMFVTXNUIYURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 3-butanamido-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• Synonyms: 3-(butyrylamino)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6406415
• LogD (pH = 7.4): 2.64065
• Log P: 2.6406503
• Molar Refractivity: 102.2914 cm^3
• Polarizability: 39.201355 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -3.71
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7