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

• ChemBase ID: 696610
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(Nc1c(OCCOC)cccc1)NC(Cc1cnccc1)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C18H23N3O3/c1-14(12-15-6-5-9-19-13-15)20-18(22)21-16-7-3-4-8-17(16)24-11-10-23-2/h3-9,13-14H,10-12H2,1-2H3,(H2,20,21,22)
• InChIKey: OCWXMKYMCIYZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methoxyethoxy)phenyl]-1-[1-(pyridin-3-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-[2-(2-methoxyethoxy)phenyl]-1-[1-(pyridin-3-yl)propan-2-yl]urea
• Synonyms: N-[2-(2-methoxyethoxy)phenyl]-N'-(1-methyl-2-pyridin-3-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0179296
• LogD (pH = 7.4): 2.107166
• Log P: 2.1084769
• Molar Refractivity: 93.6306 cm^3
• Polarizability: 35.616753 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -1.77
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8