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

• ChemBase编号: 760467
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C15H17N3O/c1-9-5-6-10(2)11(8-9)14-17-12-4-3-7-16-15(19)13(12)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: IDDDSUKWHGLTIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.905609
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6138375
• LogD (pH = 7.4): 2.6034007
• Log P: 2.6151063
• 摩尔折射率: 85.742 cm^3
• 极化性: 28.57081 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: 2.57
• LOG S: -4.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1