N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 495749
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-7-8-15(9-14(13)2)26-12-16-10-18(24-27-16)21(25)22-11-20-23-17-5-3-4-6-19(17)28-20/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: NVPPTIYRKUCPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.901976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.249418
• LogD (pH = 7.4): 4.2494564
• Log P: 4.2494693
• Molar Refractivity: 107.1491 cm^3
• Polarizability: 41.52431 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.19
• LOG S: -6.24
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6