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

• ChemBase编号: 598324
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(2,4,6-trimethylphenoxymethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2,4,6-trimethylphenoxymethyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(mesityloxy)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.492248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7429204
• LogD (pH = 7.4): 2.714232
• Log P: 2.7437258
• 摩尔折射率: 86.0844 cm^3
• 极化性: 32.186253 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3