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

• ChemBase ID: 339730
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(onc1CCN(C(=O)Nc1c(Oc2cnccc2)cccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-14(2)19-23-18(24-28-19)10-12-25(3)20(26)22-16-8-4-5-9-17(16)27-15-7-6-11-21-13-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,26)
• InChIKey: DWWCUMULBMQZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.774961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.279961
• LogD (pH = 7.4): 3.3261468
• Log P: 3.3267941
• Molar Refractivity: 106.5559 cm^3
• Polarizability: 39.629673 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -4.23
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7