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

• ChemBase ID: 374593
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N3O4S/c1-10(2)16(8-22)20-18(23)15-7-13(25-21-15)9-24-12-4-5-17-14(6-12)19-11(3)26-17/h4-7,10,16,22H,8-9H2,1-3H3,(H,20,23)
• InChIKey: SVGFCULBQWXFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1588092
• LogD (pH = 7.4): 2.161974
• Log P: 2.1620197
• Molar Refractivity: 97.2745 cm^3
• Polarizability: 38.180515 Å^3
• Polar Surface Area: 97.48 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: 2.83
• LOG S: -4.68
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 6