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

• ChemBase ID: 707108
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-12(2)5-6-13(3)21-20(24)17-10-26-19(23-17)11-25-15-7-8-18-16(9-15)22-14(4)27-18/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,24)
• InChIKey: ZWJANHVXSZFLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7474556
• LogD (pH = 7.4): 3.7505803
• Log P: 3.7506247
• Molar Refractivity: 103.7267 cm^3
• Polarizability: 41.20361 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.65
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8