3-(3-chloro-4-propoxyphenyl)-1-[1-(pyridin-3-yl)propyl]urea

• ChemBase ID: 564633
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: C(=O)(NC(c1cnccc1)CC)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)NC(c1cccnc1)CC
• InChI: InChI=1S/C18H22ClN3O2/c1-3-10-24-17-8-7-14(11-15(17)19)21-18(23)22-16(4-2)13-6-5-9-20-12-13/h5-9,11-12,16H,3-4,10H2,1-2H3,(H2,21,22,23)
• InChIKey: YIMILWRCKHPRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-propoxyphenyl)-1-[1-(pyridin-3-yl)propyl]urea
• IUPAC Traditional name: 3-(3-chloro-4-propoxyphenyl)-1-[1-(pyridin-3-yl)propyl]urea
• Synonyms: N-(3-chloro-4-propoxyphenyl)-N'-(1-pyridin-3-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8039079
• LogD (pH = 7.4): 3.8717325
• Log P: 3.8726885
• Molar Refractivity: 96.4335 cm^3
• Polarizability: 36.811047 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.99
• LOG S: -3.84
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7