3-[ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 743051
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)CC(N(Cc2n(c3ccc(cc3)OC)ccn2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3S/c1-3-19(15-8-11-24(21,22)13-15)12-17-18-9-10-20(17)14-4-6-16(23-2)7-5-14/h4-7,9-10,15H,3,8,11-13H2,1-2H3
• InChIKey: GHUYJKANNRQRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[ethyl({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26598305
• LogD (pH = 7.4): 0.7186076
• Log P: 0.73019385
• Molar Refractivity: 103.6389 cm^3
• Polarizability: 37.788944 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -2.25
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6