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

• ChemBase ID: 636381
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H16N4O4S/c1-9-19-12-6-10(2-3-14(12)26-9)24-8-15-20-13(7-25-15)17(23)21-11-4-5-18-16(11)22/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,22)(H,21,23)
• InChIKey: OLPIRBXQMCLDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: -1.85
• LOG S: -1.65

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.159178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27050173
• LogD (pH = 7.4): 0.27362397
• Log P: 0.2736707
• Molar Refractivity: 91.7299 cm^3
• Polarizability: 36.2448 Å^3
• Polar Surface Area: 106.35 Å^2