1-(3-chloro-4-propoxyphenyl)-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase ID: 740823
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1c(onc1CCNC(=O)Nc1cc(c(cc1)OCCC)Cl)C1CC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21ClN4O3/c1-2-9-24-14-6-5-12(10-13(14)18)20-17(23)19-8-7-15-21-16(25-22-15)11-3-4-11/h5-6,10-11H,2-4,7-9H2,1H3,(H2,19,20,23)
• InChIKey: BMVKPOBECGXYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-propoxyphenyl)-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-chloro-4-propoxyphenyl)-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• Synonyms: N-(3-chloro-4-propoxyphenyl)-N'-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6101453
• LogD (pH = 7.4): 3.610145
• Log P: 3.6101453
• Molar Refractivity: 96.3137 cm^3
• Polarizability: 35.786476 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.13
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8