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

• ChemBase ID: 680183
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-20-15-8-14(5-6-17(15)27-12)25-11-18-22-16(10-26-18)19(24)21-13-4-3-7-23(2)9-13/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,21,24)
• InChIKey: XBUBRSPJZXNLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3283325
• LogD (pH = 7.4): 1.3496013
• Log P: 1.762772
• Molar Refractivity: 101.515 cm^3
• Polarizability: 40.173157 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.78
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5