N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 840758
• Molecular Formular: C20H27N3O4S
• Molecular Mass: 405.51108
• Monoisotopic Mass: 405.17222736
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H27N3O4S/c1-28-19-8-3-2-7-18(19)26-14-16-12-17(22-27-16)20(25)21-9-11-23-10-5-4-6-15(23)13-24/h2-3,7-8,12,15,24H,4-6,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: RATYULYSXFFSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.065306336
• LogD (pH = 7.4): 1.6501832
• Log P: 2.1516538
• Molar Refractivity: 110.9389 cm^3
• Polarizability: 42.330425 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.55
• LOG S: -3.94
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 8