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

• ChemBase ID: 581104
• Molecular Formular: C14H17FN4O3
• Molecular Mass: 308.3081832
• Monoisotopic Mass: 308.12846864
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1F)OC)C
• InChI: InChI=1S/C14H17FN4O3/c1-4-12-17-18-13(22-12)8-19(2)14(20)16-11-6-5-9(21-3)7-10(11)15/h5-7H,4,8H2,1-3H3,(H,16,20)
• InChIKey: ULKLTUFQZWQZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.620844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91247296
• LogD (pH = 7.4): 0.9124485
• Log P: 0.9124733
• Molar Refractivity: 80.0035 cm^3
• Polarizability: 28.827948 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.35
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5