N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 530364
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(C#CC(O)(C)C)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C28H29N3O4/c1-18-24(17-29-25(32)21-13-11-19(12-14-21)15-16-28(2,3)34)31-27(35-18)22-9-4-5-10-23(22)30-26(33)20-7-6-8-20/h4-5,9-14,20,34H,6-8,17H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: YCERWKPHFWYYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.587213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.885448
• LogD (pH = 7.4): 3.8854487
• Log P: 3.8854513
• Molar Refractivity: 143.4522 cm^3
• Polarizability: 51.011314 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.41
• LOG S: -7.8
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8