2-[2-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)phenoxy]acetamide

• ChemBase ID: 342830
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(nc2c([nH]1)c(c(c(c2C)C)C)C)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)c(C)c(c(c2C)C)C
• InChI: InChI=1S/C19H21N3O2/c1-10-11(2)13(4)18-17(12(10)3)21-19(22-18)14-7-5-6-8-15(14)24-9-16(20)23/h5-8H,9H2,1-4H3,(H2,20,23)(H,21,22)
• InChIKey: WNQFQAZIRGCIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)phenoxy]acetamide
• Synonyms: 2-[2-(4,5,6,7-tetramethyl-1H-benzimidazol-2-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0613704
• LogD (pH = 7.4): 3.817527
• Log P: 3.8513293
• Molar Refractivity: 104.6049 cm^3
• Polarizability: 37.554386 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -4.52
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4