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

• ChemBase ID: 338940
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)(C)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-12-20-14-8-13(6-7-16(14)27-12)25-10-17-21-15(9-26-17)18(24)22-19(2,3)11-23(4)5/h6-9H,10-11H2,1-5H3,(H,22,24)
• InChIKey: XYNRLULBVIPCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1906337
• LogD (pH = 7.4): 0.42285225
• Log P: 1.9943591
• Molar Refractivity: 103.3608 cm^3
• Polarizability: 40.894684 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -2.9
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7