3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase ID: 501910
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)c1cscn1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H21N3O2S/c22-17(21-15-9-18(23-10-15)6-1-2-7-18)20-14-5-3-4-13(8-14)16-11-24-12-19-16/h3-5,8,11-12,15H,1-2,6-7,9-10H2,(H2,20,21,22)
• InChIKey: VCFLGMFRDIMMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• Synonyms: N-1-oxaspiro[4.4]non-3-yl-N'-[3-(1,3-thiazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3133955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.972585
• LogD (pH = 7.4): 2.9726508
• Log P: 2.9726522
• Molar Refractivity: 94.3799 cm^3
• Polarizability: 37.187553 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.53
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3