3-(2H-1,3-benzodioxol-5-yl)-1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]urea

• ChemBase ID: 577990
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H16N2O5S/c16-13(14-6-9-3-4-21(17,18)7-9)15-10-1-2-11-12(5-10)20-8-19-11/h1-2,5,9H,3-4,6-8H2,(H2,14,15,16)
• InChIKey: ZTTJEBJAMUHOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]urea
• Synonyms: N-1,3-benzodioxol-5-yl-N'-[(1,1-dioxidotetrahydro-3-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37804765
• LogD (pH = 7.4): -0.37804788
• Log P: -0.37804765
• Molar Refractivity: 76.2095 cm^3
• Polarizability: 29.749403 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.08
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3