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

• ChemBase编号: 701681
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O/c1-9-7-10(2)13(11(3)8-9)15-18-12-5-4-6-17-16(20)14(12)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: LNXKKWRUIJQMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.957201
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.127143
• LogD (pH = 7.4): 3.11811
• Log P: 3.1285276
• 摩尔折射率: 90.7832 cm^3
• 极化性: 30.335003 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.97
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1