4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-2-ethyl-1,3-thiazole

• ChemBase ID: 749586
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(n(ccn1)CCc1nc(sc1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1scc(n1)CCn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N3O2S/c1-2-17-20-14(12-24-17)5-7-21-8-6-19-18(21)13-3-4-15-16(11-13)23-10-9-22-15/h3-4,6,8,11-12H,2,5,7,9-10H2,1H3
• InChIKey: FSRLWCKUIBGXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-2-ethyl-1,3-thiazole
• IUPAC Traditional name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}-2-ethyl-1,3-thiazole
• Synonyms: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-2-ethyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.539543
• LogD (pH = 7.4): 3.1198719
• Log P: 3.1417058
• Molar Refractivity: 103.0343 cm^3
• Polarizability: 36.204796 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.48
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5