1-(2-chloropyridin-3-yl)-3-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase ID: 865928
• Molecular Formular: C12H14ClN5O2
• Molecular Mass: 295.72486
• Monoisotopic Mass: 295.08360239
• SMILES: n1c(noc1C)CCN(C(=O)Nc1c(nccc1)Cl)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)Nc1cccnc1Cl
• InChI: InChI=1S/C12H14ClN5O2/c1-8-15-10(17-20-8)5-7-18(2)12(19)16-9-4-3-6-14-11(9)13/h3-4,6H,5,7H2,1-2H3,(H,16,19)
• InChIKey: GNEHVGXSOUYYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.287854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.543253
• LogD (pH = 7.4): 1.5432044
• Log P: 1.5432588
• Molar Refractivity: 76.9798 cm^3
• Polarizability: 27.676844 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -1.75
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4