N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide

• ChemBase ID: 861062
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H18N4O4S/c1-10(22)18-5-6-19-17(23)14-8-25-16(21-14)9-24-12-3-4-15-13(7-12)20-11(2)26-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: KUGASCDJEOOBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29725665
• LogD (pH = 7.4): 0.30037948
• Log P: 0.30042568
• Molar Refractivity: 93.6783 cm^3
• Polarizability: 36.95776 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.71
• LOG S: -2.63
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7