5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 487444
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1ccncc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H18N4O3S/c1-13-23-17-10-15(2-3-19(17)28-13)26-12-16-11-18(24-27-16)20(25)22-9-6-14-4-7-21-8-5-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,25)
• InChIKey: LAOJWLSLVCIXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(4-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2240078
• LogD (pH = 7.4): 2.34173
• Log P: 2.3435135
• Molar Refractivity: 104.7785 cm^3
• Polarizability: 40.70415 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -5.62
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7