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

• ChemBase ID: 326693
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H26N4O4S/c1-14-23-17-10-15(4-5-19(17)30-14)28-12-16-11-18(24-29-16)20(26)22-13-21(2,3)25-6-8-27-9-7-25/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,26)
• InChIKey: BQWHMLWDTCJUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2236495
• LogD (pH = 7.4): 2.0157456
• Log P: 2.0453472
• Molar Refractivity: 113.7184 cm^3
• Polarizability: 44.564903 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.25
• LOG S: -3.94
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7