5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 739854
• Molecular Formular: C18H23ClN4O4
• Molecular Mass: 394.85262
• Monoisotopic Mass: 394.14078292
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O4/c19-13-7-15(10-20-9-13)26-12-16-8-17(22-27-16)18(25)21-4-6-23-5-2-1-3-14(23)11-24/h7-10,14,24H,1-6,11-12H2,(H,21,25)
• InChIKey: PJQDDUICPYHJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164723
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3081461
• LogD (pH = 7.4): 0.40832582
• Log P: 0.9098088
• Molar Refractivity: 100.8279 cm^3
• Polarizability: 38.518238 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.02
• LOG S: -3.17
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 8