5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 334803
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCc1cnccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H18ClN3O4/c1-25-18-9-14(20)4-5-17(18)26-12-15-10-16(23-27-15)19(24)22-8-6-13-3-2-7-21-11-13/h2-5,7,9-11H,6,8,12H2,1H3,(H,22,24)
• InChIKey: NISFKEOJGNRIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4357047
• LogD (pH = 7.4): 2.5252843
• Log P: 2.526596
• Molar Refractivity: 100.5351 cm^3
• Polarizability: 38.09899 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -5.12
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7