1-(2-chloro-3-methoxyphenyl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase ID: 396593
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: n1oc(cc1CCC)CNC(=O)Nc1c(c(OC)ccc1)Cl
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cccc(c1Cl)OC
• InChI: InChI=1S/C15H18ClN3O3/c1-3-5-10-8-11(22-19-10)9-17-15(20)18-12-6-4-7-13(21-2)14(12)16/h4,6-8H,3,5,9H2,1-2H3,(H2,17,18,20)
• InChIKey: NSPTZJZLZWGNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-3-methoxyphenyl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC Traditional name: 1-(2-chloro-3-methoxyphenyl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• Synonyms: N-(2-chloro-3-methoxyphenyl)-N'-[(3-propylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.983452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8329513
• LogD (pH = 7.4): 2.8329437
• Log P: 2.8329544
• Molar Refractivity: 85.5139 cm^3
• Polarizability: 31.853779 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.07
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 6