3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-[3-(furan-2-yl)phenyl]urea

• ChemBase ID: 483000
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(c3occc3)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C17H20N2O4S/c1-2-19(15-8-10-24(21,22)12-15)17(20)18-14-6-3-5-13(11-14)16-7-4-9-23-16/h3-7,9,11,15H,2,8,10,12H2,1H3,(H,18,20)
• InChIKey: NVXIYCZYFQTUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-(furan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[3-(furan-2-yl)phenyl]urea
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[3-(2-furyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1691264
• LogD (pH = 7.4): 1.1691257
• Log P: 1.1691264
• Molar Refractivity: 92.2178 cm^3
• Polarizability: 36.817314 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4