2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylacetamide

• ChemBase ID: 862927
• Molecular Formular: C16H20ClNO5S
• Molecular Mass: 373.8517
• Monoisotopic Mass: 373.07507143
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H20ClNO5S/c1-2-18(12-3-6-24(20,21)10-12)16(19)8-11-7-14-15(9-13(11)17)23-5-4-22-14/h7,9,12H,2-6,8,10H2,1H3
• InChIKey: DOJJHVKEDRVCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• Synonyms: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50547236
• LogD (pH = 7.4): 0.5054724
• Log P: 0.5054724
• Molar Refractivity: 90.043 cm^3
• Polarizability: 36.011948 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.75
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4