5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 415995
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-2-16(12-3-5-20-6-4-12)22-18(24)17-8-15(26-23-17)11-25-14-7-13(19)9-21-10-14/h3-10,16H,2,11H2,1H3,(H,22,24)
• InChIKey: UEHMYEJYUFXYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-(4-pyridinyl)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0078354
• LogD (pH = 7.4): 2.1154177
• Log P: 2.1170313
• Molar Refractivity: 96.1028 cm^3
• Polarizability: 36.54372 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.34
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6