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

• ChemBase ID: 460979
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: c1(nc(c(o1)C)CNC(=O)Cn1c(=O)oc2c1cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H28N4O5/c1-17-21(15-28-25(33)16-31-22-12-6-7-13-23(22)36-27(31)34)30-26(35-17)19-10-4-5-11-20(19)29-24(32)14-18-8-2-3-9-18/h4-7,10-13,18H,2-3,8-9,14-16H2,1H3,(H,28,33)(H,29,32)
• InChIKey: AJVBOBNPAGPKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1578195
• LogD (pH = 7.4): 3.1578197
• Log P: 3.1578228
• Molar Refractivity: 143.274 cm^3
• Polarizability: 51.035854 Å^3
• Polar Surface Area: 113.77 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: 2.44
• LOG S: -6.06
• Polar Surface Area: 119.37 Å^2
• Rotatable Bonds: 8