2-(cyclohex-1-en-1-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 620918
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1=CCCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1=CCCCC1)(C)C
• InChI: InChI=1S/C15H21N3O/c1-15(2)8-11-12(14(19)16-9-15)18-13(17-11)10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: GZJFCJLJOQRJOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95803
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5306208
• LogD (pH = 7.4): 2.521755
• Log P: 2.532155
• 摩尔折射率: 75.9465 cm^3
• 极化性: 28.614664 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: 3.12
• LOG S: -4.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1