3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(2-hydroxyethyl)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 491882
• Molecular Formular: C15H20N2O7S
• Molecular Mass: 372.3935
• Monoisotopic Mass: 372.09912199
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc3c(cc2OC)OCO3)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)Nc1cc2OCOc2cc1OC
• InChI: InChI=1S/C15H20N2O7S/c1-22-12-7-14-13(23-9-24-14)6-11(12)16-15(19)17(3-4-18)10-2-5-25(20,21)8-10/h6-7,10,18H,2-5,8-9H2,1H3,(H,16,19)
• InChIKey: DBWCSSZAFNDWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841179
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1196936
• LogD (pH = 7.4): -1.1197083
• Log P: -1.1196934
• Molar Refractivity: 88.4645 cm^3
• Polarizability: 34.810265 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.66
• LOG S: -2.66
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 5