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

• ChemBase编号: 619589
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12nc(c3c(nns3)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1snnc1C
• InChI: InChI=1S/C17H17N5O2S/c1-9-15(25-22-21-9)16-19-12-7-10(8-18-17(23)14(12)20-16)11-5-3-4-6-13(11)24-2/h3-6,10H,7-8H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: WDIXUWPJPCNHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.028681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6446929
• LogD (pH = 7.4): 1.5668005
• Log P: 1.646183
• 摩尔折射率: 105.363 cm^3
• 极化性: 35.83059 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.38
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3