2-(2-methoxyethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 505312
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: n1c(oc2c1ccc(C(=O)NCc1c(ncs1)c1ccccc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H19N3O3S/c1-26-10-9-19-24-16-8-7-15(11-17(16)27-19)21(25)22-12-18-20(23-13-28-18)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,25)
• InChIKey: PXHYAWMXIXSNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1288855
• LogD (pH = 7.4): 3.1289182
• Log P: 3.1289186
• Molar Refractivity: 106.661 cm^3
• Polarizability: 42.951965 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -6.46
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6