3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 430710
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NC2CC3(OC2)CCCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H23N3O4/c22-16(20-14-11-18(25-12-14)6-1-2-7-18)19-13-4-3-5-15(10-13)21-8-9-24-17(21)23/h3-5,10,14H,1-2,6-9,11-12H2,(H2,19,20,22)
• InChIKey: ZYMMWAFRHFYEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• Synonyms: N-1-oxaspiro[4.4]non-3-yl-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Log P: 1.8303263
• Molar Refractivity: 92.0408 cm^3
• Polarizability: 35.202793 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.232681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8303262
• LogD (pH = 7.4): 1.8303257

供应商提供(Chembridge)

• Log P: 2.39
• LOG S: -3.76
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2