N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 681907
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(noc1C)c1ccccc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1c(C)onc1c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C29H30N4O4/c1-18-24(17-30-28(35)26-19(2)37-33-27(26)21-12-4-3-5-13-21)32-29(36-18)22-14-8-9-15-23(22)31-25(34)16-20-10-6-7-11-20/h3-5,8-9,12-15,20H,6-7,10-11,16-17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: KZOHTTLBBJDTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.68185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.712154
• LogD (pH = 7.4): 4.712156
• Log P: 4.7121577
• Molar Refractivity: 152.4794 cm^3
• Polarizability: 54.680313 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -7.92
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8