3-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1-(oxan-4-yl)urea

• ChemBase ID: 759626
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: C(=O)(Nc1cc(OCC(=O)N2CCOCC2)ccc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NC1CCOCC1
• InChI: InChI=1S/C18H25N3O5/c22-17(21-6-10-25-11-7-21)13-26-16-3-1-2-15(12-16)20-18(23)19-14-4-8-24-9-5-14/h1-3,12,14H,4-11,13H2,(H2,19,20,23)
• InChIKey: BWGIWVYUDAHPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-1-(oxan-4-yl)urea
• Synonyms: N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1955061
• LogD (pH = 7.4): -0.19550684
• Log P: -0.19550608
• Molar Refractivity: 96.2078 cm^3
• Polarizability: 36.646164 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.17
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5