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

• ChemBase编号: 360579
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12nc(c3nc(on3)c3cc4c(OCO4)cc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1noc(n1)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C18H17N5O4/c1-18(2)6-10-13(16(24)19-7-18)21-14(20-10)15-22-17(27-23-15)9-3-4-11-12(5-9)26-8-25-11/h3-5H,6-8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: XSQVRWGNEVXSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-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: 6.0506563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4323175
• LogD (pH = 7.4): 1.7728547
• Log P: 2.5231204
• 摩尔折射率: 126.2888 cm^3
• 极化性: 36.016666 Å^3
• 极化表面积: 115.16 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: 7
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 2