2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase ID: 328211
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H22N4OS/c1-14(20-23-16-9-5-6-10-17(16)26-20)22-18(25)13-24-12-11-21-19(24)15-7-3-2-4-8-15/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,22,25)
• InChIKey: WPWJCSYKIIVYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(2-phenyl-1H-imidazol-1-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.842986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.919003
• LogD (pH = 7.4): 3.463053
• Log P: 3.481745
• Molar Refractivity: 112.453 cm^3
• Polarizability: 39.819794 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -5.06
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5