2-cyclopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 497075
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: c1(nc2c(o1)cc(C(=O)NCCc1nc(cs1)c1ccccc1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2S/c26-21(16-8-9-17-19(12-16)27-22(25-17)15-6-7-15)23-11-10-20-24-18(13-28-20)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2,(H,23,26)
• InChIKey: MPXLYESAXPLHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.023524
• LogD (pH = 7.4): 4.023563
• Log P: 4.0235634
• Molar Refractivity: 107.1497 cm^3
• Polarizability: 43.380783 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -6.79
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6