1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea

• ChemBase ID: 379839
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(Nc1ccc(OCC(C)C)cc1)NCCc1cnccc1
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O2/c1-14(2)13-23-17-7-5-16(6-8-17)21-18(22)20-11-9-15-4-3-10-19-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,20,21,22)
• InChIKey: BJOIAXGZPWOYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• IUPAC Traditional name: 1-[4-(2-methylpropoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• Synonyms: N-(4-isobutoxyphenyl)-N'-(2-pyridin-3-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8922899
• LogD (pH = 7.4): 2.981875
• Log P: 2.9831805
• Molar Refractivity: 91.9125 cm^3
• Polarizability: 34.918514 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: 2.86
• LOG S: -2.63
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7