N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 830252
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1(nc(on1)CCC(=O)NCCc1nc(nc(c1)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H21N5O4/c1-12-21-13(11-17(26)22-12)9-10-20-16(25)7-8-18-23-19(24-28-18)14-5-3-4-6-15(14)27-2/h3-6,11H,7-10H2,1-2H3,(H,20,25)(H,21,22,26)
• InChIKey: YQOIMYDOSMQZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007812
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4089181
• LogD (pH = 7.4): 2.4089208
• Log P: 2.4089313
• Molar Refractivity: 112.9742 cm^3
• Polarizability: 38.87765 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.48
• LOG S: -2.41
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 8