3-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase ID: 340474
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(cc1)OCCc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)OCCc1ccccn1)Cc1noc(n1)C
• InChI: InChI=1S/C20H23N5O3/c1-3-25(14-19-22-15(2)28-24-19)20(26)23-17-7-9-18(10-8-17)27-13-11-16-6-4-5-12-21-16/h4-10,12H,3,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: MRLSJAMFHIOMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC Traditional name: 3-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• Synonyms: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5350199
• LogD (pH = 7.4): 2.7212954
• Log P: 2.7243223
• Molar Refractivity: 106.4159 cm^3
• Polarizability: 39.49598 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -1.91
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 8