1-(4-chloro-2-ethylphenyl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 671027
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1c(noc1C(C)C)CN(C(=O)Nc1c(cc(cc1)Cl)CC)C
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-5-11-8-12(17)6-7-13(11)18-16(22)21(4)9-14-19-15(10(2)3)23-20-14/h6-8,10H,5,9H2,1-4H3,(H,18,22)
• InChIKey: QUOCDYASJXBHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-ethylphenyl)-3-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(4-chloro-2-ethylphenyl)-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• Synonyms: N'-(4-chloro-2-ethylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.470527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3985233
• LogD (pH = 7.4): 4.398523
• Log P: 4.3985233
• Molar Refractivity: 92.2196 cm^3
• Polarizability: 33.854904 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.6
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5