7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 322043
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1nccs1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nccs1)(C)C
• InChI: InChI=1S/C12H14N4OS/c1-12(2)5-7-8(10(17)14-6-12)16-9(15-7)11-13-3-4-18-11/h3-4H,5-6H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: KBDHMERMCUZHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(1,3-thiazol-2-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Log P: 1.3675749
• 摩尔折射率: 89.7031 cm^3
• 极化性: 25.910696 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 6.9901724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3554108
• LogD (pH = 7.4): 0.93385386

Provided by Chembridge

• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2