3-[(4-acetylmorpholin-2-yl)methyl]-1-[3-(2-ethoxyethoxy)phenyl]urea

• ChemBase ID: 721493
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)Nc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C18H27N3O5/c1-3-24-9-10-26-16-6-4-5-15(11-16)20-18(23)19-12-17-13-21(14(2)22)7-8-25-17/h4-6,11,17H,3,7-10,12-13H2,1-2H3,(H2,19,20,23)
• InChIKey: IHFVZCGVUFFDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-acetylmorpholin-2-yl)methyl]-1-[3-(2-ethoxyethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(4-acetylmorpholin-2-yl)methyl]-1-[3-(2-ethoxyethoxy)phenyl]urea
• Synonyms: N-[(4-acetylmorpholin-2-yl)methyl]-N'-[3-(2-ethoxyethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34005332
• LogD (pH = 7.4): 0.34005263
• Log P: 0.34005338
• Molar Refractivity: 97.7847 cm^3
• Polarizability: 37.361233 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.86
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8