3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase ID: 664971
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(N(CCNC(=O)CCSc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O5S2/c1-17(24(2,19)20)7-6-16-15(18)5-10-23-12-3-4-13-14(11-12)22-9-8-21-13/h3-4,11H,5-10H2,1-2H3,(H,16,18)
• InChIKey: WVRDINWGFUFFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.116875336
• LogD (pH = 7.4): -0.11687533
• Log P: -0.11687531
• Molar Refractivity: 93.2177 cm^3
• Polarizability: 37.1754 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.42
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7