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

• ChemBase ID: 705369
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: C(=O)(Nc1cc(OCC(=O)N2CCOCC2)ccc1)NCC1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCC1CCCO1
• InChI: InChI=1S/C18H25N3O5/c22-17(21-6-9-24-10-7-21)13-26-15-4-1-3-14(11-15)20-18(23)19-12-16-5-2-8-25-16/h1,3-4,11,16H,2,5-10,12-13H2,(H2,19,20,23)
• InChIKey: IXEXMHSMPBHNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.2618961
• Log P: 0.26189685
• Molar Refractivity: 95.987 cm^3
• Polarizability: 36.646164 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.141177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26189685

供应商提供(Chembridge)

• Log P: 0.22
• LOG S: -3.35
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2