(4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 576902
• Molecular Formular: C22H20N4O4S
• Molecular Mass: 436.4836
• Monoisotopic Mass: 436.12052614
• SMILES: c1(nc(c(o1)C)CNC(=O)[C@H]1NC(=O)SC1)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C1SC[C@H](N1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H20N4O4S/c1-13-17(11-23-20(28)18-12-31-22(29)26-18)25-21(30-13)15-9-5-6-10-16(15)24-19(27)14-7-3-2-4-8-14/h2-10,18H,11-12H2,1H3,(H,23,28)(H,24,27)(H,26,29)/t18-/m0/s1
• InChIKey: OUMWZNVUTYWTNU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: (4R)-N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,3-thiazolidine-4-carboxamide
• Synonyms: (4R)-N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-oxo-1,3-thiazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3068204
• LogD (pH = 7.4): 2.3068042
• Log P: 2.3068237
• Molar Refractivity: 128.6495 cm^3
• Polarizability: 44.981094 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.08
• LOG S: -5.08
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6