3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzamide

• ChemBase编号: 379039
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-18(2)9-13-14(16(23)19-10-18)21-15(20-13)11-6-5-7-12(8-11)17(24)22(3)4/h5-8H,9-10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: HQKYVYLLXKBQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-N,N-dimethylbenzamide
• 别名: 3-(7,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 8.840255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6280537
• LogD (pH = 7.4): 1.6156644
• Log P: 1.6292297
• 摩尔折射率: 103.4011 cm^3
• 极化性: 35.243652 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2