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

• ChemBase ID: 858874
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCC1CCOCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H21N3O4S/c1-12-21-16-8-14(2-3-18(16)27-12)25-11-15-9-17(22-26-15)19(23)20-10-13-4-6-24-7-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,20,23)
• InChIKey: HHIDUVVMXYQCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1771555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9666277
• LogD (pH = 7.4): 1.9697914
• Log P: 1.9698384
• Molar Refractivity: 100.8613 cm^3
• Polarizability: 39.366714 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.93
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6