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

• ChemBase ID: 331771
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc2c(cc1)cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc2c(n1)cccc2)CC1CCCC1
• InChI: InChI=1S/C28H28N4O3/c1-18-25(17-29-27(34)24-15-14-20-10-4-6-12-22(20)30-24)32-28(35-18)21-11-5-7-13-23(21)31-26(33)16-19-8-2-3-9-19/h4-7,10-15,19H,2-3,8-9,16-17H2,1H3,(H,29,34)(H,31,33)
• InChIKey: IXVMTFOWTGBVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.731683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.658473
• LogD (pH = 7.4): 4.6584787
• Log P: 4.6584806
• Molar Refractivity: 144.6728 cm^3
• Polarizability: 52.603188 Å^3
• Polar Surface Area: 97.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -7.68
• Polar Surface Area: 97.12 Å^2