N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(1H-indazol-1-yl)acetamide

• ChemBase ID: 399869
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(nc(c(o1)C)CNC(=O)Cn1ncc2c1cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H29N5O3/c1-18-23(16-28-26(34)17-32-24-13-7-4-10-20(24)15-29-32)31-27(35-18)21-11-5-6-12-22(21)30-25(33)14-19-8-2-3-9-19/h4-7,10-13,15,19H,2-3,8-9,14,16-17H2,1H3,(H,28,34)(H,30,33)
• InChIKey: RWPNAESGXQBHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(1H-indazol-1-yl)acetamide
• IUPAC Traditional name: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(indazol-1-yl)acetamide
• Synonyms: 2-cyclopentyl-N-[2-(4-{[(1H-indazol-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.590125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3820994
• LogD (pH = 7.4): 3.382111
• Log P: 3.382114
• Molar Refractivity: 155.183 cm^3
• Polarizability: 52.34491 Å^3
• Polar Surface Area: 102.05 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: 2.87
• LOG S: -6.92
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8