N-{6-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide

• ChemBase ID: 330351
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(s1)cc(n1c(ncc1)C1CC(OCC1)(C)C)cc2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12(24)21-18-22-15-5-4-14(10-16(15)26-18)23-8-7-20-17(23)13-6-9-25-19(2,3)11-13/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,21,22,24)
• InChIKey: QFXVRSQOLQQRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide
• IUPAC Traditional name: N-{6-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide
• Synonyms: N-{6-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1937351
• LogD (pH = 7.4): 2.9725232
• Log P: 3.0398188
• Molar Refractivity: 111.6618 cm^3
• Polarizability: 40.369698 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.51
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3