N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 472218
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nc(on1)CCC(=O)NCCc1cc(ncn1)O)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C18H19N5O3/c1-12-4-2-3-5-14(12)18-22-17(26-23-18)7-6-15(24)19-9-8-13-10-16(25)21-11-20-13/h2-5,10-11H,6-9H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: OBHUXFGWFGEHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73279
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5046225
• LogD (pH = 7.4): 2.5046058
• Log P: 2.5046256
• Molar Refractivity: 106.9278 cm^3
• Polarizability: 36.33225 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.7
• LOG S: -2.38
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7