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

• ChemBase ID: 385160
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-21-14-7-13(3-4-16(14)27-12)25-9-17-22-15(8-26-17)18(24)20-10-19(11-23)5-2-6-19/h3-4,7-8,23H,2,5-6,9-11H2,1H3,(H,20,24)
• InChIKey: QYNOKAZPKKLFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.20904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5977695
• LogD (pH = 7.4): 1.6008924
• Log P: 1.6009386
• Molar Refractivity: 99.0005 cm^3
• Polarizability: 39.292305 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: 0.54
• LOG S: -2.49
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 7