2-(2,4,6-trimethylphenoxymethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 598324
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)COc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O2/c1-10-7-11(2)16(12(3)8-10)22-9-14-19-13-5-4-6-18-17(21)15(13)20-14/h7-8H,4-6,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: NFMPDGDMTWNNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenoxymethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(2,4,6-trimethylphenoxymethyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[(mesityloxy)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.492248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7429204
• LogD (pH = 7.4): 2.714232
• Log P: 2.7437258
• Molar Refractivity: 86.0844 cm^3
• Polarizability: 32.186253 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -3.91
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3