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

• ChemBase ID: 593307
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1OCCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-17-10-15(5-6-19(17)28-13)26-12-16-11-18(23-27-16)20(24)21-8-7-14-4-2-3-9-25-14/h5-6,10-11,14H,2-4,7-9,12H2,1H3,(H,21,24)
• InChIKey: RRODJHVUFJSMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4679582
• LogD (pH = 7.4): 2.471122
• Log P: 2.471169
• Molar Refractivity: 105.2889 cm^3
• Polarizability: 41.20068 Å^3
• Polar Surface Area: 86.48 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: 3.46
• LOG S: -5.79
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7