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

• ChemBase ID: 476149
• Molecular Formular: C14H17ClN4O4
• Molecular Mass: 340.76218
• Monoisotopic Mass: 340.09383272
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H17ClN4O4/c1-21-6-5-12-18-13(23-19-12)8-16-14(20)17-10-7-9(15)3-4-11(10)22-2/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,20)
• InChIKey: RIJCSVAIUWHSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8223851
• LogD (pH = 7.4): 1.8223679
• Log P: 1.8223853
• Molar Refractivity: 86.0953 cm^3
• Polarizability: 31.741844 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.86
• LOG S: -3.27
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 7