2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase ID: 697766
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2c(OCC(C)C)cccc2)C)CC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CC1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C18H27NO4S/c1-14(2)12-23-17-7-5-4-6-16(17)11-19(3)18(20)10-15-8-9-24(21,22)13-15/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: GOIHSPVIPHJUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-isobutoxybenzyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3500183
• LogD (pH = 7.4): 1.3500184
• Log P: 1.3500184
• Molar Refractivity: 95.0816 cm^3
• Polarizability: 37.76535 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -2.34
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7