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

• ChemBase ID: 713883
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-22-16-10-15(5-6-18(16)28-13)26-12-19-23-17(11-27-19)20(25)21-8-7-14-4-3-9-24(14)2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,21,25)
• InChIKey: OGGOWWSYKRMEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4673299
• LogD (pH = 7.4): 0.028396167
• Log P: 1.8227316
• Molar Refractivity: 106.3804 cm^3
• Polarizability: 42.009834 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: 1.04
• LOG S: -3.01
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7