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

• ChemBase ID: 628961
• Molecular Formular: C18H17N5O3S
• Molecular Mass: 383.42428
• Monoisotopic Mass: 383.10521043
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H17N5O3S/c1-11-22-15-6-13(2-3-17(15)27-11)25-10-14-7-16(23-26-14)18(24)19-5-4-12-8-20-21-9-12/h2-3,6-9H,4-5,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: UJYLHUMBYVZCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.173235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8620182
• LogD (pH = 7.4): 1.865321
• Log P: 1.8653699
• Molar Refractivity: 100.6228 cm^3
• Polarizability: 38.44257 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -2.49
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7