2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole

• ChemBase ID: 655910
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: c1(C(=O)N2OCCC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C16H15N3O4S/c1-10-17-13-7-11(3-4-15(13)24-10)21-9-12-8-14(18-23-12)16(20)19-5-2-6-22-19/h3-4,7-8H,2,5-6,9H2,1H3
• InChIKey: ICBHBWXSTXDLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-{[3-(1,2-oxazolidine-2-carbonyl)-1,2-oxazol-5-yl]methoxy}-1,3-benzothiazole
• Synonyms: 5-{[3-(2-isoxazolidinylcarbonyl)-5-isoxazolyl]methoxy}-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8080547
• LogD (pH = 7.4): 1.8112248
• Log P: 1.8112653
• Molar Refractivity: 86.7111 cm^3
• Polarizability: 33.871265 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.21
• LOG S: -3.34
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4