3-[3-(propan-2-yloxy)phenyl]-1-[3-(pyridin-2-yl)propyl]urea

• ChemBase ID: 612156
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(Nc1cc(OC(C)C)ccc1)NCCCc1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C18H23N3O2/c1-14(2)23-17-10-5-8-16(13-17)21-18(22)20-12-6-9-15-7-3-4-11-19-15/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H2,20,21,22)
• InChIKey: MTYTUUFMRMXGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)phenyl]-1-[3-(pyridin-2-yl)propyl]urea
• IUPAC Traditional name: 3-(3-isopropoxyphenyl)-1-[3-(pyridin-2-yl)propyl]urea
• Synonyms: N-(3-isopropoxyphenyl)-N'-(3-pyridin-2-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7833662
• LogD (pH = 7.4): 2.8301117
• Log P: 2.830745
• Molar Refractivity: 91.5129 cm^3
• Polarizability: 34.9199 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: 3.33
• LOG S: -3.03
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7