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

• ChemBase ID: 844060
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: S1(=O)(=O)CC(N(Cc2cc(c3cc(OC)ccc3)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H25NO3S/c1-3-21(19-10-11-25(22,23)15-19)14-16-6-4-7-17(12-16)18-8-5-9-20(13-18)24-2/h4-9,12-13,19H,3,10-11,14-15H2,1-2H3
• InChIKey: WRENXWNPZQVOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[3-(3-methoxyphenyl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[3-(3-methoxyphenyl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(3'-methoxy-3-biphenylyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8655236
• LogD (pH = 7.4): 2.3390357
• Log P: 2.5410883
• Molar Refractivity: 101.4997 cm^3
• Polarizability: 41.668198 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.37
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6