3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase ID: 320731
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1CC)c1cc(NC(=O)N(Cc2ncc(cc2)CC)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1)c1onc(n1)CC)C
• InChI: InChI=1S/C20H23N5O2/c1-4-14-9-10-17(21-12-14)13-25(3)20(26)22-16-8-6-7-15(11-16)19-23-18(5-2)24-27-19/h6-12H,4-5,13H2,1-3H3,(H,22,26)
• InChIKey: CPRMTUSQVAYNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• Synonyms: N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0589523
• LogD (pH = 7.4): 4.107318
• Log P: 4.107974
• Molar Refractivity: 115.9358 cm^3
• Polarizability: 39.474895 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -3.0
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6