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

• ChemBase ID: 577585
• Molecular Formular: C18H16N4O3S2
• Molecular Mass: 400.47464
• Monoisotopic Mass: 400.06638239
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H16N4O3S2/c1-10-20-12(9-26-10)7-19-18(23)16-6-14(25-22-16)8-24-13-3-4-17-15(5-13)21-11(2)27-17/h3-6,9H,7-8H2,1-2H3,(H,19,23)
• InChIKey: WFRYNPXTNHJQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1316495
• LogD (pH = 7.4): 2.135791
• Log P: 2.135854
• Molar Refractivity: 101.3073 cm^3
• Polarizability: 39.352596 Å^3
• Polar Surface Area: 90.14 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: 2.96
• LOG S: -5.61
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6