3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 598062
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-17(23)19-5-6-22(10)18(24)14-8-26-16(21-14)9-25-12-3-4-15-13(7-12)20-11(2)27-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: GROAJDJWYKIVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-methyl-4-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79102606
• LogD (pH = 7.4): 0.7941536
• Log P: 0.794195
• Molar Refractivity: 96.5098 cm^3
• Polarizability: 38.073807 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.8
• LOG S: -1.79
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 4