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

• ChemBase ID: 443398
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O4S/c1-11-21-14-7-13(4-5-16(14)28-11)26-10-17-22-15(9-27-17)19(25)23-6-2-3-12(8-23)18(20)24/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H2,20,24)
• InChIKey: OWWUTIWVKABXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9211455
• LogD (pH = 7.4): 0.9242744
• Log P: 0.92431444
• Molar Refractivity: 101.2315 cm^3
• Polarizability: 39.904377 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.09
• LOG S: -2.5
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 5