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

• ChemBase编号: 418282
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(ccs1)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1sccc1C)(C)C
• InChI: InChI=1S/C14H17N3OS/c1-8-4-5-19-11(8)12-16-9-6-14(2,3)7-15-13(18)10(9)17-12/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: GRYZNKBFTIIRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.14318
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6206913
• LogD (pH = 7.4): 2.5591936
• Log P: 2.6218066
• 摩尔折射率: 86.4604 cm^3
• 极化性: 29.157198 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: 3.24
• LOG S: -3.97
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1