4-chloro-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

• ChemBase ID: 360108
• Molecular Formular: C26H23ClN4O3
• Molecular Mass: 474.93882
• Monoisotopic Mass: 474.1458683
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)Cl)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1)Cl)CCc1cccnc1
• InChI: InChI=1S/C26H23ClN4O3/c1-17-23(16-29-25(33)19-8-10-21(27)11-9-19)31-26(34-17)20-5-2-6-22(14-20)30-24(32)12-7-18-4-3-13-28-15-18/h2-6,8-11,13-15H,7,12,16H2,1H3,(H,29,33)(H,30,32)
• InChIKey: YCYKYWPWFYDIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-chloro-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
• Synonyms: 4-chloro-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.830805
• LogD (pH = 7.4): 3.9213989
• Log P: 3.9227211
• Molar Refractivity: 141.918 cm^3
• Polarizability: 49.902447 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -7.78
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8