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

• ChemBase ID: 316755
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1cc(C#N)c(cc1)OC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1ccc(c(c1)C#N)OC)C
• InChI: InChI=1S/C16H19N5O4/c1-10(15-20-14(21-25-15)6-7-23-2)18-16(22)19-12-4-5-13(24-3)11(8-12)9-17/h4-5,8,10H,6-7H2,1-3H3,(H2,18,19,22)
• InChIKey: PNLLRTHUECZKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6363062
• LogD (pH = 7.4): 1.6363059
• Log P: 1.6363062
• Molar Refractivity: 91.506 cm^3
• Polarizability: 33.489285 Å^3
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.21
• LOG S: -3.02
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 7