3-[ethyl({[2-(furan-2-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 582337
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: S1(=O)(=O)CC(N(Cc2c(c3occc3)cccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C17H21NO3S/c1-2-18(15-9-11-22(19,20)13-15)12-14-6-3-4-7-16(14)17-8-5-10-21-17/h3-8,10,15H,2,9,11-13H2,1H3
• InChIKey: BOPMNGINEXNKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[2-(furan-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[2-(furan-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl[2-(2-furyl)benzyl]amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.111220405
• LogD (pH = 7.4): 1.4706169
• Log P: 1.7590061
• Molar Refractivity: 87.4274 cm^3
• Polarizability: 36.00449 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -2.68