2-(3-phenylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 653780
• Molecular Formular: C22H21N3O2S
• Molecular Mass: 391.48604
• Monoisotopic Mass: 391.13544793
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC(c1nccs1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NC(c1nccs1)C
• InChI: InChI=1S/C22H21N3O2S/c1-15(22-23-12-13-28-22)24-21(26)17-10-11-19-18(14-17)25-20(27-19)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-15H,5,8-9H2,1H3,(H,24,26)
• InChIKey: IMIQXONGTCCIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-phenylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-phenylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.26575
• LogD (pH = 7.4): 4.2659183
• Log P: 4.26592
• Molar Refractivity: 108.7047 cm^3
• Polarizability: 42.67304 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -6.4
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7